#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003592.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_2003592 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1169 _journal_page_last 1170 _publ_section_title ; (+-)-threo-3-Hydroxy-2,3-diphenylpropanoic Acid Dimethylamide ; _chemical_formula_moiety 'C17 H19 N O2' _chemical_formula_sum 'C17 H19 N O2' _chemical_formula_weight 269.34 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z ' '1/2+x,1/2-y,1/2+z' _cell_length_a 6.537(4) _cell_length_b 15.040(9) _cell_length_c 14.572(10) _cell_angle_alpha 90.0 _cell_angle_beta 92.92(5) _cell_angle_gamma 90.0 _cell_volume 1431(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.250 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6.4 _cell_measurement_theta_max 14.7 _exptl_absorpt_coefficient_mu 0.08 _cell_measurement_temperature 291 _exptl_crystal_description column _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.28 _exptl_crystal_colour colourless _diffrn_measurement_device 'Nicolet R3m/V' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 5819 _reflns_number_total 2536 _reflns_number_observed 1562 _reflns_observed_criterion F>4\s(F) _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 6 _diffrn_standards_interval_time 240 _diffrn_standards_decay_% none _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0445 _refine_ls_wR_factor_obs 0.0680 _refine_ls_wR_factor_all 0.0916 _refine_ls_goodness_of_fit_obs 0.73 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1562 _refine_ls_number_parameters 182 _refine_ls_hydrogen_treatment 'refU' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F) + 0.005961F^2^] ; _refine_ls_shift/esd_max 0.002 _refine_diff_density_max 0.2 _refine_diff_density_min -0.2 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C International_Tables_Vol_IV_Table_2.2B 0.002 0.002 H International_Tables_Vol_IV_Table_2.2B 0 0 N International_Tables_Vol_IV_Table_2.2B 0.004 0.003 O International_Tables_Vol_IV_Table_2.2B 0.008 0.006 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ##; ##PARST (Nardelli, 1983), PLATON (Spek, 1982) and ##MISSYM (Le Page, 1987) ##; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N(1) 0.2638(4) 0.1523(1) -0.1269(1) 0.0597(9) O(1) 0.4903(3) 0.1103(1) -0.0150(1) 0.0665(7) O(2) 0.2106(3) -0.0040(1) 0.0899(1) 0.0667(7) H(2d) 0.3259(3) -0.0188(1) 0.0702(1) 0.0963 C(1) 0.4169(6) 0.1472(2) -0.1953(2) 0.0879(14) H(1a) 0.5454(6) 0.1299(2) -0.1658(2) 0.0963 H(1b) 0.3774(6) 0.1046(2) -0.2420(2) 0.0963 H(1c) 0.4306(6) 0.2048(2) -0.2228(2) 0.0963 C(2) 0.0598(5) 0.1764(2) -0.1615(2) 0.0774(12) H(2a) -0.0304(5) 0.1767(2) -0.1116(2) 0.0963 H(2b) 0.0638(5) 0.2347(2) -0.1881(2) 0.0963 H(2c) 0.0106(5) 0.1346(2) -0.2073(2) 0.0963 C(3) 0.3156(4) 0.1334(2) -0.0399(2) 0.0494(9) C(4) 0.1544(4) 0.1446(2) 0.0314(2) 0.0436(8) H(4a) 0.0248(4) 0.1244(2) 0.0053(2) 0.0963 C(5) 0.2153(4) 0.0873(2) 0.1152(2) 0.0467(8) H(5a) 0.3521(4) 0.1021(2) 0.1371(2) 0.0963 C(6) 0.0740(4) 0.0972(2) 0.1935(2) 0.0422(8) C(7) -0.1293(4) 0.0740(2) 0.1833(2) 0.0544(10) H(7a) -0.1865(4) 0.0552(2) 0.1245(2) 0.0963 C(8) -0.2537(4) 0.0782(2) 0.2565(2) 0.0616(10) H(8a) -0.3953(4) 0.0614(2) 0.2488(2) 0.0963 C(9) -0.1780(4) 0.1063(2) 0.3411(2) 0.0601(11) H(9a) -0.2645(4) 0.1068(2) 0.3924(2) 0.0963 C(10) 0.0228(5) 0.1293(2) 0.3517(2) 0.0674(12) H(10a) 0.0767(5) 0.1516(2) 0.4097(2) 0.0963 C(11) 0.1471(4) 0.1255(2) 0.2786(2) 0.0561(9) H(11a) 0.2895(4) 0.1405(2) 0.2871(2) 0.0963 C(12) 0.1366(4) 0.2426(2) 0.0546(1) 0.0406(7) C(13) -0.0495(4) 0.2858(2) 0.0461(2) 0.0526(9) H(13a) -0.1717(4) 0.2533(2) 0.0282(2) 0.0963 C(14) -0.0633(5) 0.3762(2) 0.0647(2) 0.0643(11) H(14a) -0.1933(5) 0.4056(2) 0.0570(2) 0.0963 C(15) 0.1058(5) 0.4229(2) 0.0926(2) 0.0609(10) H(15a) 0.0957(5) 0.4855(2) 0.1045(2) 0.0963 C(16) 0.2908(5) 0.3812(2) 0.1031(2) 0.0588(10) H(16a) 0.4104(5) 0.4137(2) 0.1245(2) 0.0963 C(17) 0.3069(4) 0.2909(2) 0.0838(2) 0.0506(9) H(17a) 0.4375(4) 0.2621(2) 0.0922(2) 0.0963 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 N(1) 0.0889(18) 0.0009(10) 0.0100(11) 0.0533(14) 0.0034(10) 0.0376(11) O(1) 0.0687(13) 0.0004(10) 0.0196(9) 0.0741(14) 0.0206(10) 0.0585(11) O(2) 0.0775(13) 0.0078(9) 0.0322(11) 0.0437(11) 0.0154(0) 0.0818(14) C(1) 0.01423(32) 0.0022(15) 0.0394(19) 0.0701(22) 0.0067(10) 0.0550(17) C(2) 0.01150(26) 0.0100(15) -.0095(15) 0.0726(21) -.0063(10) 0.0432(15) C(3) 0.0683(18) -.0036(11) 0.0095(12) 0.0379(13) 0.0033(10) 0.0427(13) C(4) 0.0504(14) -.0002(10) 0.0022(10) 0.0411(14) 0.0051(10) 0.0393(12) C(5) 0.0528(14) 0.0064(11) 0.0063(11) 0.0402(14) 0.0073(10) 0.0475(13) C(6) 0.0492(14) 0.0073(10) 0.0046(10) 0.0380(12) 0.0077(10) 0.0398(12) C(7) 0.0516(15) -.0030(12) 0.0040(11) 0.0654(18) 0.0023(10) 0.0464(13) C(8) 0.0531(16) 0.0027(14) 0.0107(13) 0.0697(19) 0.0022(10) 0.0627(17) C(9) 0.0695(19) 0.0019(13) 0.0151(13) 0.0630(18) 0.0115(10) 0.0491(15) C(10) 0.0797(22) -.0074(14) 0.0027(14) 0.0789(21) 0.0048(10) 0.0435(15) C(11) 0.0533(15) 0.0012(13) -.0022(12) 0.0627(17) 0.0022(10) 0.0520(15) C(12) 0.0495(13) 0.0013(9) 0.0037(9) 0.0417(13) 0.0042(10) 0.0307(11) C(13) 0.0552(15) 0.0024(12) 0.0015(11) 0.0571(17) 0.0115(10) 0.0454(14) C(14) 0.0793(21) 0.0039(14) 0.0105(14) 0.0594(19) 0.0254(10) 0.0548(16) C(15) 0.0957(22) -.0004(12) 0.0125(14) 0.0448(16) 0.0095(10) 0.0432(14) C(16) 0.0804(20) -.0012(12) 0.0053(13) 0.0492(16) -.0094(10) 0.0471(14) C(17) 0.0551(15) 0.0015(11) 0.0035(11) 0.0509(16) 0.0007(10) 0.0459(13) _cod_database_code 2003592