#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003631.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_2003631 loop_ _publ_author_name 'Okabe, N.' 'Suga, T.' 'Kohyama, Y.' _publ_section_title ; DL-4-Hydroxy-3-methoxymandelic Acid ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1322 _journal_page_last 1324 _journal_paper_doi 10.1107/S0108270194013259 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C9 H10 O5' _chemical_formula_weight 198.18 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 103.43(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.086(3) _cell_length_b 8.829(2) _cell_length_c 10.503(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 19.30 _cell_measurement_theta_min 15.25 _cell_volume 909.7(4) _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 2349 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0.40 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.112 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.447 _exptl_crystal_density_meas 1.439(3) _exptl_crystal_density_method 'flotation in CCl~4~/C~6~H~6~' _exptl_crystal_description prism _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.22 _refine_diff_density_min -0.29 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.71 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 127 _refine_ls_number_reflns 1553 _refine_ls_R_factor_obs 0.047 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.054 _reflns_number_observed 1553 _reflns_number_total 2229 _reflns_observed_criterion I>1.50\s(I) _[local]_cod_data_source_file as1143.cif _[local]_cod_data_source_block as1143a _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value ' 4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 909.6(4) _cod_database_code 2003631 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 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv O(3) 0.5745(1) 0.1564(2) 0.8562(1) 3.48(6) O(4) 0.4195(2) 0.0196(2) 0.6483(1) 3.98(7) O(7) 0.2028(2) 0.3758(2) 1.0824(1) 3.62(6) O(81) 0.1685(1) 0.0097(2) 1.1893(1) 3.62(7) O(82) 0.3408(2) 0.1719(2) 1.2553(1) 3.45(6) C(1) 0.2410(2) 0.1644(2) 0.9448(2) 2.55(7) C(2) 0.3802(2) 0.1871(2) 0.9560(2) 2.61(7) C(3) 0.4401(2) 0.1391(2) 0.8576(2) 2.61(7) C(4) 0.3617(2) 0.0654(2) 0.7485(2) 2.81(8) C(5) 0.2251(2) 0.0407(3) 0.7385(2) 3.11(8) C(6) 0.1646(2) 0.0920(3) 0.8366(2) 3.07(8) C(7) 0.1760(2) 0.2198(2) 1.0537(2) 2.75(8) C(8) 0.2383(2) 0.1336(2) 1.1786(2) 2.67(8) C(9) 0.6599(2) 0.2301(3) 0.9668(2) 3.7(1) H(2) 0.4335 0.2411 1.0346 3.0 H(4) 0.5047 -0.0177 0.6669 4.3 H(5) 0.1721 -0.0190 0.6548 3.8 H(6) 0.0718 0.0708 0.8332 3.6 H(7) 0.0747 0.2001 1.0265 3.5 H(8) 0.1579 0.4298 0.9980 4.2 H(81) 0.2124 -0.0537 1.2625 4.2 H(91) 0.6289 0.3159 0.9592 4.4 H(92) 0.6603 0.1768 1.0349 4.4 H(93) 0.7626 0.2247 0.9574 4.4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(3) O(3) C(9) 116.9(2) yes C(2) C(1) C(6) 119.7(2) yes C(2) C(1) C(7) 119.3(2) yes C(6) C(1) C(7) 121.0(2) yes C(1) C(2) C(3) 120.0(2) yes O(3) C(3) C(2) 125.5(2) yes O(3) C(3) C(4) 114.7(2) yes C(2) C(3) C(4) 119.8(2) yes O(4) C(4) C(3) 120.4(2) yes O(4) C(4) C(5) 119.3(2) yes C(3) C(4) C(5) 120.3(2) yes C(4) C(5) C(6) 119.8(2) yes C(1) C(6) C(5) 120.5(2) yes O(7) C(7) C(1) 112.1(2) yes O(7) C(7) C(8) 106.4(2) yes C(1) C(7) C(8) 108.8(2) yes O(81) C(8) O(82) 124.7(2) yes O(81) C(8) C(7) 111.5(2) yes O(82) C(8) C(7) 123.8(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(3) C(3) 1.368(2) yes O(3) C(9) 1.432(2) yes O(4) C(4) 1.377(2) yes O(7) C(7) 1.422(3) yes O(81) C(8) 1.320(2) yes O(82) C(8) 1.203(2) yes C(7) C(8) 1.521(3) yes C(1) C(2) 1.397(3) yes C(1) C(6) 1.374(3) yes C(1) C(7) 1.524(3) yes C(2) C(3) 1.379(3) yes C(3) C(4) 1.393(3) yes C(4) C(5) 1.375(3) yes C(5) C(6) 1.389(3) yes O(4) H(4) 0.898 no O(7) H(8) 1.016 no O(81) H(81) 0.971 no C(2) H(2) 0.995 no C(5) H(5) 1.057 no C(6) H(6) 0.947 no C(7) H(7) 1.010 no C(9) H(91) 0.816 no C(9) H(93) 1.064 no