#------------------------------------------------------------------------------ #$Date: 2022-12-30 15:47:53 +0000 (Fri, 30 Dec 2022) $ #$Revision: 280062 $ #$URL: svn://www.crystallography.net/cod/cif/3/50/01/3500132.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3500132 loop_ _publ_author_name 'Thierry Maris' _publ_section_references ; Bruker (2021). APEX4. Bruker AXS Inc., Madison, Wisconsin, USA Bruker (2020). SAINT. Bruker AXS Inc., Madison, Wisconsin, USA Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339--341. Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3--10. Sheldrick, G. M. (2015a). Acta Cryst. A71, 3--8. Sheldrick, G. M. (2015b). Acta Cryst. C71, 3--8. ; _publ_section_title ; Diphenhydramine hydrochloride - Refinement using Spherical Atom-form-factors ; _journal_name_full 'Personal communication to COD' _journal_year 2022 _chemical_absolute_configuration ad _chemical_formula_moiety 'C17 H22 N O, Cl' _chemical_formula_sum 'C17 H22 Cl N O' _chemical_formula_weight 291.80 _chemical_name_common 'Diphenhydramine hydrochloride' _chemical_name_systematic ; N-(2-Diphenylmethoxyethyl)-N,N-dimethylamine hydrochloride ; _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary dual _audit_creation_date 2022-11-28 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.7451(5) _cell_length_b 14.0310(6) _cell_length_c 10.4824(5) _cell_measurement_reflns_used 9011 _cell_measurement_temperature 100 _cell_measurement_theta_max 56.925 _cell_measurement_theta_min 4.511 _cell_volume 1580.37(13) _computing_cell_refinement ; SAINT (2020) V8.40B; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_collection ; APEX 4 (2021) Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_data_reduction ; SAINT (2020) V8.40B; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173. ; _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2015b)' _computing_structure_solution 'XT (Sheldrick, 2015a)' _diffrn_ambient_temperature 100 _diffrn_detector 'CMOS Area detector' _diffrn_detector_area_resol_mean 10.42 _diffrn_detector_type 'Bruker CMOS Photon III ' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device 'k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker Venture Metaljet' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_collimation 'Focusing mirrors' _diffrn_radiation_monochromator 'Helios MX Mirror Optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Ga K\a' _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_unetI/netI 0.0225 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 29539 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 57.066 _diffrn_reflns_theta_min 4.509 _diffrn_source 'Metal Jet' _diffrn_source_current 2.86 _diffrn_source_power 0.19937 _diffrn_source_target Ga _diffrn_source_type 'Gallium Liquid Metal Jet Source' _diffrn_source_voltage 69.71 _exptl_absorpt_coefficient_mu 1.379 _exptl_absorpt_correction_T_max 0.1490 _exptl_absorpt_correction_T_min 0.0638 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1140 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.4282. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.226 _exptl_crystal_description block _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Venture diffractometer equipped with a Photon III CMOS Detector, a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode. ; _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; _refine_diff_density_max 0.169 _refine_diff_density_min -0.113 _refine_diff_density_rms 0.033 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.089(17) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 270 _refine_ls_number_reflns 3186 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.082 _refine_ls_R_factor_all 0.0245 _refine_ls_R_factor_gt 0.0236 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.1796P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0590 _refine_ls_wR_factor_ref 0.0593 _refine_special_details ; Refined as a 2-component inversion twin. 1. Twinned data refinement Scales: 0.911(17) 0.089(17) ; _reflns_Friedel_coverage 0.866 _reflns_Friedel_fraction_full 0.979 _reflns_Friedel_fraction_max 0.969 _reflns_number_gt 3112 _reflns_number_total 3186 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. Completness statistics refer to single and composite reflections containing twin component 1 only. ; _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file diphen.cif _cod_data_source_block diphen _cod_database_code 3500132 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, z+1/2' 3 'x+1/2, -y+1/2, z' 4 '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.49392(17) 0.53883(13) 0.58121(18) 0.0310(4) Uani 1 1 d . . . . . H1 H 0.4601(19) 0.5457(15) 0.664(2) 0.030(5) Uiso 1 1 d . . . . . H17 H 0.286(2) 0.6391(16) 0.613(2) 0.036(6) Uiso 1 1 d . . . . . N1 N 0.89163(15) 0.52879(11) 0.58580(17) 0.0338(3) Uani 1 1 d . . . . . H1A H 0.846(2) 0.5264(16) 0.514(3) 0.032(5) Uiso 1 1 d . . . . . O1 O 0.62400(12) 0.55878(9) 0.58546(12) 0.0334(3) Uani 1 1 d . . . . . C2 C 0.68563(17) 0.52280(14) 0.69527(19) 0.0338(4) Uani 1 1 d . . . . . H2A H 0.687(2) 0.4540(18) 0.696(2) 0.035(6) Uiso 1 1 d . . . . . H2B H 0.643(2) 0.5418(17) 0.770(2) 0.041(6) Uiso 1 1 d . . . . . C3 C 0.81431(17) 0.56527(15) 0.69393(18) 0.0348(4) Uani 1 1 d . . . . . H3A H 0.8097(18) 0.6337(17) 0.685(2) 0.031(5) Uiso 1 1 d . . . . . H3B H 0.859(2) 0.5510(15) 0.774(2) 0.033(5) Uiso 1 1 d . . . . . H4A H 0.998(2) 0.4337(16) 0.679(2) 0.039(6) Uiso 1 1 d . . . . . H4B H 0.869(2) 0.3888(18) 0.627(3) 0.046(6) Uiso 1 1 d . . . . . H4C H 0.982(3) 0.4102(19) 0.537(3) 0.046(7) Uiso 1 1 d . . . . . C4 C 0.9381(2) 0.43041(15) 0.6101(2) 0.0408(5) Uani 1 1 d . . . . . C5 C 0.9972(2) 0.59508(16) 0.5562(2) 0.0398(4) Uani 1 1 d . . . . . H5A H 0.963(2) 0.6594(17) 0.532(2) 0.041(6) Uiso 1 1 d . . . . . H5B H 1.043(2) 0.5690(18) 0.487(3) 0.043(6) Uiso 1 1 d . . . . . H5C H 1.050(2) 0.5963(16) 0.629(2) 0.035(6) Uiso 1 1 d . . . . . C6 C 0.46292(17) 0.44030(13) 0.52838(17) 0.0309(4) Uani 1 1 d . . . . . C7 C 0.54382(18) 0.39255(14) 0.44712(19) 0.0347(4) Uani 1 1 d . . . . . H7 H 0.624(2) 0.4197(16) 0.429(2) 0.036(6) Uiso 1 1 d . . . . . C8 C 0.5072(2) 0.30736(14) 0.3899(2) 0.0393(4) Uani 1 1 d . . . . . H8 H 0.565(2) 0.2768(15) 0.335(2) 0.038(6) Uiso 1 1 d . . . . . C9 C 0.3904(2) 0.26921(14) 0.41320(19) 0.0408(4) Uani 1 1 d . . . . . H9 H 0.369(2) 0.2119(19) 0.381(3) 0.048(6) Uiso 1 1 d . . . . . C10 C 0.3100(2) 0.31622(15) 0.4965(2) 0.0392(4) Uani 1 1 d . . . . . H10 H 0.231(2) 0.2919(18) 0.514(2) 0.042(6) Uiso 1 1 d . . . . . C11 C 0.34606(19) 0.40118(14) 0.55383(18) 0.0345(4) Uani 1 1 d . . . . . H11 H 0.293(2) 0.4338(16) 0.608(2) 0.037(6) Uiso 1 1 d . . . . . C12 C 0.43533(17) 0.61485(12) 0.49654(17) 0.0309(4) Uani 1 1 d . . . . . C13 C 0.49117(18) 0.64003(13) 0.38136(18) 0.0337(4) Uani 1 1 d . . . . . H13 H 0.569(2) 0.6112(15) 0.3571(19) 0.028(5) Uiso 1 1 d . . . . . C14 C 0.43537(18) 0.70786(13) 0.3028(2) 0.0377(4) Uani 1 1 d . . . . . H14 H 0.473(2) 0.7237(16) 0.220(2) 0.041(6) Uiso 1 1 d . . . . . C15 C 0.32317(19) 0.74928(14) 0.3375(2) 0.0404(5) Uani 1 1 d . . . . . H15 H 0.281(2) 0.7958(17) 0.284(2) 0.045(6) Uiso 1 1 d . . . . . C16 C 0.26688(19) 0.72342(14) 0.4523(2) 0.0402(4) Uani 1 1 d . . . . . H16 H 0.195(2) 0.752(2) 0.478(3) 0.051(7) Uiso 1 1 d . . . . . C17 C 0.32298(17) 0.65684(14) 0.5319(2) 0.0364(4) Uani 1 1 d . . . . . Cl1 Cl 0.82297(4) 0.48418(3) 0.31487(5) 0.03569(12) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0313(9) 0.0356(9) 0.0262(9) 0.0003(7) 0.0014(7) -0.0027(7) N1 0.0325(8) 0.0376(8) 0.0313(8) -0.0003(6) -0.0033(7) -0.0009(6) O1 0.0312(6) 0.0403(7) 0.0286(6) 0.0027(5) -0.0022(5) -0.0041(5) C2 0.0360(11) 0.0374(10) 0.0280(10) 0.0027(7) -0.0009(8) 0.0004(7) C3 0.0370(10) 0.0381(10) 0.0292(9) -0.0017(7) -0.0039(7) 0.0001(7) C4 0.0393(11) 0.0381(10) 0.0448(12) -0.0033(9) -0.0046(9) 0.0023(9) C5 0.0330(10) 0.0472(11) 0.0391(11) 0.0054(9) -0.0032(8) -0.0050(8) C6 0.0344(9) 0.0313(8) 0.0268(8) 0.0023(7) -0.0029(7) 0.0004(7) C7 0.0351(10) 0.0367(9) 0.0323(9) 0.0026(8) 0.0000(7) 0.0023(8) C8 0.0486(11) 0.0347(9) 0.0345(10) -0.0009(8) -0.0007(9) 0.0079(8) C9 0.0550(12) 0.0308(9) 0.0365(10) 0.0005(8) -0.0079(9) -0.0025(9) C10 0.0425(11) 0.0382(10) 0.0368(10) 0.0039(8) -0.0029(8) -0.0090(8) C11 0.0358(9) 0.0367(9) 0.0309(10) 0.0029(8) 0.0015(8) -0.0010(8) C12 0.0325(9) 0.0294(8) 0.0309(9) -0.0022(7) -0.0034(7) -0.0048(7) C13 0.0364(10) 0.0328(8) 0.0320(9) -0.0025(8) -0.0027(7) -0.0025(7) C14 0.0480(10) 0.0342(8) 0.0310(9) -0.0003(8) -0.0047(9) -0.0066(7) C15 0.0467(11) 0.0316(8) 0.0430(13) 0.0018(8) -0.0101(8) -0.0013(8) C16 0.0341(10) 0.0384(10) 0.0480(11) -0.0009(9) -0.0041(9) 0.0013(8) C17 0.0340(10) 0.0364(9) 0.0388(10) -0.0002(8) -0.0013(8) -0.0019(7) Cl1 0.0387(2) 0.0396(2) 0.02875(19) -0.0004(2) 0.00127(19) -0.00065(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 C1 H1 109.1(13) . . O1 C1 C6 113.77(15) . . O1 C1 C12 106.60(14) . . C6 C1 H1 110.0(13) . . C12 C1 H1 107.7(13) . . C12 C1 C6 109.43(15) . . C3 N1 H1A 110.0(14) . . C3 N1 C5 111.40(16) . . C4 N1 H1A 107.0(14) . . C4 N1 C3 111.93(16) . . C4 N1 C5 110.90(16) . . C5 N1 H1A 105.3(15) . . C2 O1 C1 114.35(14) . . O1 C2 H2A 111.7(14) . . O1 C2 H2B 110.4(14) . . O1 C2 C3 106.25(15) . . H2A C2 H2B 106(2) . . C3 C2 H2A 112.5(13) . . C3 C2 H2B 109.8(14) . . N1 C3 C2 112.44(16) . . N1 C3 H3A 107.2(13) . . N1 C3 H3B 107.6(12) . . C2 C3 H3A 110.3(12) . . C2 C3 H3B 111.1(13) . . H3A C3 H3B 107.9(18) . . N1 C4 H4A 107.8(14) . . N1 C4 H4B 109.6(15) . . N1 C4 H4C 107.9(16) . . H4A C4 H4B 114(2) . . H4A C4 H4C 107(2) . . H4B C4 H4C 110(2) . . N1 C5 H5A 109.2(13) . . N1 C5 H5B 108.3(15) . . N1 C5 H5C 107.2(14) . . H5A C5 H5B 110(2) . . H5A C5 H5C 113.7(19) . . H5B C5 H5C 108(2) . . C7 C6 C1 121.52(17) . . C7 C6 C11 119.36(18) . . C11 C6 C1 118.88(16) . . C6 C7 H7 119.3(13) . . C6 C7 C8 120.05(18) . . C8 C7 H7 120.7(13) . . C7 C8 H8 117.5(13) . . C9 C8 C7 120.71(19) . . C9 C8 H8 121.7(13) . . C8 C9 H9 120.9(16) . . C8 C9 C10 119.25(19) . . C10 C9 H9 119.6(17) . . C9 C10 H10 121.0(15) . . C11 C10 C9 120.27(19) . . C11 C10 H10 118.7(15) . . C6 C11 H11 118.4(14) . . C10 C11 C6 120.33(19) . . C10 C11 H11 121.3(14) . . C13 C12 C1 120.28(17) . . C17 C12 C1 119.91(17) . . C17 C12 C13 119.76(18) . . C12 C13 H13 119.7(12) . . C12 C13 C14 119.97(18) . . C14 C13 H13 120.3(12) . . C13 C14 H14 120.2(14) . . C15 C14 C13 120.35(19) . . C15 C14 H14 119.4(13) . . C14 C15 H15 122.2(14) . . C14 C15 C16 119.61(19) . . C16 C15 H15 118.2(14) . . C15 C16 H16 120.4(18) . . C17 C16 C15 120.31(19) . . C17 C16 H16 119.2(18) . . C12 C17 H17 118.6(13) . . C16 C17 H17 121.4(13) . . C16 C17 C12 120.0(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 H1 0.94(2) . C1 O1 1.426(2) . C1 C6 1.526(3) . C1 C12 1.524(3) . N1 H1A 0.90(3) . N1 C3 1.496(3) . N1 C4 1.490(3) . N1 C5 1.499(3) . O1 C2 1.421(2) . C2 H2A 0.96(2) . C2 H2B 0.95(3) . C2 C3 1.506(3) . C3 H3A 0.97(2) . C3 H3B 0.99(2) . C4 H4A 0.97(3) . C4 H4B 0.96(3) . C4 H4C 0.94(3) . C5 H5A 1.01(2) . C5 H5B 0.95(3) . C5 H5C 0.95(3) . C6 C7 1.389(3) . C6 C11 1.396(3) . C7 H7 0.96(2) . C7 C8 1.394(3) . C8 H8 0.95(2) . C8 C9 1.386(3) . C9 H9 0.90(3) . C9 C10 1.394(3) . C10 H10 0.93(3) . C10 C11 1.390(3) . C11 H11 0.93(3) . C12 C13 1.394(3) . C12 C17 1.394(3) . C13 H13 0.97(2) . C13 C14 1.394(3) . C14 H14 0.99(3) . C14 C15 1.387(3) . C15 H15 0.97(2) . C15 C16 1.395(3) . C16 H16 0.91(3) . C16 C17 1.390(3) . C17 H17 0.97(3) . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1 H1A Cl1 0.90(3) 2.19(3) 3.0003(18) 150.5(19) . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C1 O1 C2 C3 -170.25(15) . . . . C1 C6 C7 C8 -173.22(17) . . . . C1 C6 C11 C10 173.35(18) . . . . C1 C12 C13 C14 178.34(17) . . . . C1 C12 C17 C16 -177.43(17) . . . . O1 C1 C6 C7 -24.5(2) . . . . O1 C1 C6 C11 161.07(16) . . . . O1 C1 C12 C13 44.7(2) . . . . O1 C1 C12 C17 -137.78(17) . . . . O1 C2 C3 N1 -67.4(2) . . . . C4 N1 C3 C2 -76.3(2) . . . . C5 N1 C3 C2 158.91(17) . . . . C6 C1 O1 C2 -83.64(19) . . . . C6 C1 C12 C13 -78.8(2) . . . . C6 C1 C12 C17 98.8(2) . . . . C6 C7 C8 C9 -0.1(3) . . . . C7 C6 C11 C10 -1.2(3) . . . . C7 C8 C9 C10 -1.0(3) . . . . C8 C9 C10 C11 1.0(3) . . . . C9 C10 C11 C6 0.1(3) . . . . C11 C6 C7 C8 1.2(3) . . . . C12 C1 O1 C2 155.66(15) . . . . C12 C1 C6 C7 94.6(2) . . . . C12 C1 C6 C11 -79.8(2) . . . . C12 C13 C14 C15 -1.2(3) . . . . C13 C12 C17 C16 0.1(3) . . . . C13 C14 C15 C16 0.7(3) . . . . C14 C15 C16 C17 0.2(3) . . . . C15 C16 C17 C12 -0.7(3) . . . . C17 C12 C13 C14 0.8(3) . . . . _cod_database_fobs_code 3500132