#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007066.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007066 loop_ _publ_author_name 'Chinnakali, Kandasamy' 'Fun, Hoong-Kun' 'Sriraghavan, Kamaraj' 'Ramakrishnan, Vaylakkavoor T.' _publ_section_title ; 2-Acetyl-5,8-dihydronaphthalen-1-ol ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 370 _journal_page_last 371 _journal_paper_doi 10.1107/S0108270197015436 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C12 H12 O2' _chemical_formula_sum 'C12 H12 O2' _chemical_formula_weight 188.22 _chemical_name_systematic ; 2-Acetyl-5,8-dihydronaphthalene-1-ol ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 96.087(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.9674(8) _cell_length_b 9.0604(9) _cell_length_c 11.8823(11) _cell_measurement_reflns_used 33 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 5.5 _cell_volume 959.97(16) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1994)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXTL/PC _computing_publication_material 'SHELXTL/PC. Program used for molecular geometry: PARST (Nardelli, 1983)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXTL/PC (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.0427 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2944 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.28 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.088 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.302 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rectangular _exptl_crystal_F_000 400 _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.15 _refine_diff_density_min -0.13 _refine_ls_extinction_coef 0.012(4) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 0.881 _refine_ls_goodness_of_fit_obs 1.087 _refine_ls_hydrogen_treatment 'H atoms: see below' _refine_ls_matrix_type full _refine_ls_number_parameters 176 _refine_ls_number_reflns 2207 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.881 _refine_ls_restrained_S_obs 1.087 _refine_ls_R_factor_all 0.077 _refine_ls_R_factor_obs .040 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.069P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.124 _refine_ls_wR_factor_obs .109 _reflns_number_observed 1203 _reflns_number_total 2207 _reflns_observed_criterion I>2sigma(I) _cod_data_source_file bm1196.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.069P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.069P)^2^] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 960.0(2) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2007066 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0503(7) .0897(10) .0826(8) .0141(7) -.0005(6) -.0041(7) O2 .0523(7) .0586(7) .0760(8) .0147(6) .0082(6) -.0124(6) C1 .0530(9) .0501(9) .0546(8) .0112(8) .0125(7) -.0035(7) C2 .0604(10) .0498(9) .0463(8) .0039(8) .0081(7) -.0029(7) C3 .0466(8) .0437(8) .0457(7) .0016(7) .0079(6) .0071(7) C4 .0472(8) .0380(7) .0506(7) .0061(7) .0134(6) .0062(6) C5 .0476(8) .0372(7) .0460(7) -.0003(7) .0097(6) .0048(6) C6 .0597(10) .0479(10) .0583(9) .0000(9) .0076(8) -.0051(8) C7 .0634(11) .0622(11) .0630(10) -.0075(10) -.0016(8) -.0073(9) C8 .0523(9) .0673(11) .0705(11) -.0021(9) -.0039(9) .0010(9) C9 .0473(9) .0635(11) .0649(10) .0058(9) .0082(8) .0048(9) C10 .0452(8) .0433(8) .0468(7) .0025(7) .0105(6) .0076(7) C11 .0515(9) .0578(10) .0566(8) .0022(9) .0071(7) .0097(8) C12 .0688(13) .086(2) .0692(12) -.0021(13) -.0104(11) -.0051(12) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .11291(13) .1906(2) .79299(11) .0747(4) Uani d . 1 . O O2 .31268(13) .29301(14) .94063(10) .0622(4) Uani d . 1 . O C1 .6089(2) -.0033(2) .82335(13) .0521(4) Uani d . 1 . C C2 .4640(2) -.0016(2) .77501(13) .0520(4) Uani d . 1 . C C3 .3589(2) .0977(2) .81122(11) .0451(4) Uani d . 1 . C C4 .4071(2) .1947(2) .89988(12) .0447(4) Uani d . 1 . C C5 .5569(2) .1942(2) .95053(11) .0432(3) Uani d . 1 . C C6 .6020(2) .2985(2) 1.04396(15) .0552(4) Uani d . 1 . C C7 .7583(2) .2858(2) 1.0934(2) .0634(5) Uani d . 1 . C C8 .8552(2) .1919(2) 1.0559(2) .0641(5) Uani d . 1 . C C9 .8166(2) .0899(2) .9621(2) .0584(4) Uani d . 1 . C C10 .6573(2) .0946(2) .91134(11) .0447(4) Uani d . 1 . C C11 .2031(2) .1021(2) .75925(13) .0552(4) Uani d . 1 . C C12 .1520(3) .0011(3) .6629(2) .0758(6) Uani d . 1 . C H1O2 .219(2) .274(2) .8958(17) .087(6) Uiso d . 1 . H H1 .677(2) -.073(2) .8044(13) .068(5) Uiso d . 1 . H H2 .4344(18) -.072(2) .7147(13) .060(5) Uiso d . 1 . H H6A .526(2) .296(3) 1.1017(18) .097(6) Uiso d . 1 . H H6B .581(2) .399(3) 1.0170(18) .101(7) Uiso d . 1 . H H7 .790(2) .3518(19) 1.1589(15) .074(5) Uiso d . 1 . H H8 .955(2) .183(2) 1.0931(16) .090(6) Uiso d . 1 . H H9A .842(2) -.015(2) .9838(17) .094(7) Uiso d . 1 . H H9B .881(3) .100(3) .9032(18) .104(7) Uiso d . 1 . H H12A .202(3) .026(3) .599(2) .134(10) Uiso d . 1 . H H12B .043(3) .014(3) .6453(19) .114(8) Uiso d . 1 . H H12C .163(3) -.095(3) .6830(19) .108(9) Uiso d . 1 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' O O 0.0106 0.0060 '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 C2 C1 C10 120.79(14) C1 C2 C3 121.26(15) C2 C3 C4 117.91(14) C2 C3 C11 121.90(14) C4 C3 C11 120.19(13) O2 C4 C3 121.72(14) O2 C4 C5 116.88(14) C3 C4 C5 121.40(13) C10 C5 C4 118.69(13) C10 C5 C6 122.00(14) C4 C5 C6 119.31(13) C7 C6 C5 115.12(15) C8 C7 C6 123.3(2) C7 C8 C9 123.4(2) C8 C9 C10 115.5(2) C5 C10 C1 119.95(14) C5 C10 C9 120.68(14) C1 C10 C9 119.37(14) O1 C11 C3 120.51(15) O1 C11 C12 119.1(2) C3 C11 C12 120.4(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C11 . 1.236(2) ? O2 C4 . 1.353(2) ? C1 C2 . 1.364(2) ? C1 C10 . 1.405(2) ? C2 C3 . 1.403(2) ? C3 C4 . 1.404(2) ? C3 C11 . 1.467(2) ? C4 C5 . 1.413(2) ? C5 C10 . 1.390(2) ? C5 C6 . 1.481(2) ? C6 C7 . 1.465(2) ? C7 C8 . 1.327(2) ? C8 C9 . 1.461(3) ? C9 C10 . 1.491(2) ? C11 C12 . 1.499(3) ? 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 C10 C1 C2 C3 0.1(2) C1 C2 C3 C4 -0.7(2) C1 C2 C3 C11 179.31(14) C2 C3 C4 O2 -179.39(13) C11 C3 C4 O2 0.6(2) C2 C3 C4 C5 0.8(2) C11 C3 C4 C5 -179.20(13) O2 C4 C5 C10 179.83(12) C3 C4 C5 C10 -0.3(2) O2 C4 C5 C6 0.3(2) C3 C4 C5 C6 -179.88(14) C10 C5 C6 C7 -1.6(2) C4 C5 C6 C7 177.95(14) C5 C6 C7 C8 2.2(3) C6 C7 C8 C9 -0.7(3) C7 C8 C9 C10 -1.5(3) C4 C5 C10 C1 -0.3(2) C6 C5 C10 C1 179.28(14) C4 C5 C10 C9 179.99(13) C6 C5 C10 C9 -0.5(2) C2 C1 C10 C5 0.4(2) C2 C1 C10 C9 -179.87(15) C8 C9 C10 C5 2.0(2) C8 C9 C10 C1 -177.76(15) C2 C3 C11 O1 179.88(15) C4 C3 C11 O1 -0.1(2) C2 C3 C11 C12 -1.3(2) C4 C3 C11 C12 178.6(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21137220 2 PubChem 12117331