#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2001546.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_2001546 loop_ _publ_author_name 'Freer, A. A.' 'Bunyan, J. M.' 'Shankland, N.' 'Sheen, D. B.' _publ_section_title ; Structure of (S)-(+)-ibuprofen ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1378 _journal_page_last 1380 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C13 H18 O2' _chemical_formula_weight 206.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2y1' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 112.89(3) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 12.462(3) _cell_length_b 8.035(3) _cell_length_c 13.539(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 291 _cell_measurement_theta_max 15 _cell_measurement_theta_min 12 _cell_volume 1248.8 _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 2911 _diffrn_reflns_theta_max 27 _diffrn_standards_decay_% <5 _diffrn_standards_interval_time 120 _diffrn_standards_number 2 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.10 _exptl_crystal_description Needle _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.15 _refine_diff_density_min -0.19 _refine_ls_goodness_of_fit_obs 3.09 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 271 _refine_ls_number_reflns 1259 _refine_ls_R_factor_obs 0.056 _refine_ls_shift/esd_max 0.22 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/\s^2^(F~o~) _refine_ls_wR_factor_obs 0.067 _reflns_number_observed 1259 _reflns_number_total 2911 _reflns_observed_criterion I>3.0\s(I) _[local]_cod_data_source_file al1030.cif _[local]_cod_data_source_block al1030_structure_1_of_1 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1A) -.9649(5) -.9020(10) -.7762(4) .093 O(2A) -1.0849(4) -.7330 -.8958(4) .076 C(1A) -.9875(7) -.7597(13) -.8305(6) .068 C(2A) -.8907(6) -.6410(12) -.8011(6) .077 C(3A) -.9005(7) -.5283(13) -.8955(6) .092 C(4A) -.8838(6) -.5465(12) -.6991(6) .063 C(5A) -.9503(7) -.4072(13) -.7049(6) .073 C(6A) -.9468(6) -.3258(12) -.6166(6) .066 C(7A) -.8766(7) -.3801(12) -.5159(7) .075 C(8A) -.8111(7) -.5229(13) -.5092(6) .082 C(9A) -.8140(7) -.6038(13) -.6016(6) .079 C(10A) -.8637(7) -.2878(15) -.4112(6) .092 C(11A) -.7653(7) -.1641(12) -.3729(5) .076 C(12A) -.7429(7) -.0998(15) -.2646(6) .105 C(13A) -.7843(7) -.0218(13) -.4485(7) .090 O(1B) -.2680(4) .0713(9) .0491(4) .075 O(2B) -.1496(5) -.1000(8) .1688(4) .087 C(1B) -.2439(7) -.0699(12) .1008(6) .061 C(2B) -.3420(6) -.1968(12) .0675(5) .068 C(3B) -.4567(6) -.1145(13) .0514(6) .094 C(4B) -.3400(6) -.2878(11) -.0325(5) .058 C(5B) -.2668(6) -.4213(11) -.0168(5) .059 C(6B) -.2623(6) -.5106(11) -.1041(5) .060 C(7B) -.3324(6) -.4670(11) -.2057(6) .058 C(8B) -.4058(7) -.3294(12) -.2216(6) .070 C(9B) -.4088(6) -.2404(11) -.1353(5) .062 C(10B) -.3372(6) -.5633(11) -.3051(5) .066 C(11B) -.4390(7) -.6831(12) -.3517(6) .074 C(12B) -.4338(10) -.8180(15) -.2766(8) .122 C(13B) -.4477(8) -.7513(13) -.4568(6) .107 H(O1A) -1.065 -.9751 -.8120 ? H(O1B) -.1687 .1309 .0866 ? H(1A) -.8100 -.7068 -.7825 ? H(2A) -.8319 -.4389 -.8766 ? H(3A) -.9051 -.6006 -.9617 ? H(4A) -.9814 -.462 -.9134 ? H(5A) -1.005 -.3595 -.7818 ? H(6A) -1.003 -.2199 -.6271 ? H(7A) -.7514 -.5663 -.4329 ? H(8A) -.7622 -.7144 -.5944 ? H(9A) -.9437 -.2199 -.4280 ? H(10A) -.8548 -.3756 -.3468 ? H(11A) -.6916 -.2254 -.3744 ? H(12A) -.6695 -.0149 -.2368 ? H(13A) -.8167 -.0399 -.2627 ? H(14A) -.7201 -.2057 -.212 ? H(15A) -.712 .065 -.4126 ? H(16A) -.7902 -.0703 -.5256 ? H(17A) -.8624 .0448 -.4608 ? H(1B) -.3211 -.2859 .1291 ? H(2B) -.5253 -.2066 .0289 ? H(3B) -.4531 -.0553 .1228 ? H(4B) -.4780 -.0246 -.0123 ? H(5B) -.2118 -.4594 .0654 ? H(6B) -.2041 -.6161 -.0915 ? H(7B) -.4634 -.2942 -.3035 ? H(8B) -.4588 -.1277 -.1497 ? H(9B) -.3351 -.4765 -.3647 ? H(10B) -.2592 -.6374 -.2794 ? H(11B) -.517 -.6141 -.3654 ? H(12B) -.5086 -.8973 -.3092 ? H(13B) -.3560 -.8873 -.2613 ? H(14B) -.4302 -.7684 -.2002 ? H(15B) -.5223 -.8323 -.4902 ? H(16B) -.4497 -.6576 -.5123 ? H(17B) -.3693 -.8241 -.4362 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1A) C(1A) 1.329(13) yes C(1A) C(2A) 1.466(13) yes C(2A) C(4A) 1.549(12) yes C(4A) C(9A) 1.348(11) yes C(6A) C(7A) 1.374(12) yes C(7A) C(10A) 1.552(12) yes C(10A) C(11A) 1.505(14) yes C(11A) C(13A) 1.491(13) yes O(2B) C(1B) 1.202(10) yes C(2B) C(3B) 1.512(12) yes C(4B) C(5B) 1.370(12) yes C(5B) C(6B) 1.402(10) yes C(7B) C(8B) 1.397(12) yes C(8B) C(9B) 1.382(11) yes C(11B) C(12B) 1.470(15) yes O(2A) C(1A) 1.211(10) yes C(2A) C(3A) 1.533(13) yes C(4A) C(5A) 1.376(13) yes C(5A) C(6A) 1.347(12) yes C(7A) C(8A) 1.390(14) yes C(8A) C(9A) 1.398(12) yes C(11A) C(12A) 1.476(11) yes O(1B) C(1B) 1.306(11) yes C(1B) C(2B) 1.520(12) yes C(2B) C(4B) 1.548(10) yes C(4B) C(9B) 1.374(10) yes C(6B) C(7B) 1.358(10) yes C(7B) C(10B) 1.533(11) yes C(10B) C(11B) 1.521(12) yes C(11B) C(13B) 1.489(11) yes C(2A) H(1A) 1.075 yes C(3A) H(3A) 1.051 yes C(5A) H(5A) 1.070 yes C(8A) H(7A) 1.069 yes C(10A) H(9A) 1.081 yes C(11A) H(11A) 1.049 yes C(12A) H(13A) 1.047 yes C(13A) H(15A) 1.084 yes C(13A) H(17A) 1.066 yes C(3B) H(2B) 1.081 yes C(3B) H(4B) 1.076 yes C(6B) H(6B) 1.085 yes C(9B) H(8B) 1.073 yes C(10B) H(10B) 1.076 yes C(12B) H(12B) 1.073 yes C(12B) H(14B) 1.093 yes C(13B) H(16B) 1.057 yes O(1A) H(O1A) 1.291 yes C(3A) H(2A) 1.068 yes C(3A) H(4A) 1.081 yes C(6A) H(6A) 1.076 yes C(9A) H(8A) 1.080 yes C(10A) H(10A) 1.093 yes C(12A) H(12A) 1.085 yes C(12A) H(14A) 1.074 yes C(13A) H(16A) 1.090 yes C(2B) H(1B) 1.052 yes C(3B) H(3B) 1.063 yes C(5B) H(5B) 1.090 yes C(8B) H(7B) 1.098 yes C(10B) H(9B) 1.075 yes C(11B) H(11B) 1.070 yes C(12B) H(13B) 1.066 yes C(13B) H(15B) 1.080 yes C(13B) H(17B) 1.078 yes O(1B) H(O1B) 1.237 yes 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 O(1A) C(1A) O(2A) 119.5(8) yes O(2A) C(1A) C(2A) 124.6(9) yes C(1A) C(2A) C(4A) 108.4(7) yes C(2A) C(4A) C(5A) 121.6(7) yes C(5A) C(4A) C(9A) 118.6(8) yes C(5A) C(6A) C(7A) 120.9(9) yes C(6A) C(7A) C(10A) 123.7(9) yes C(7A) C(8A) C(9A) 121.0(8) yes C(7A) C(10A) C(11A) 114.3(7) yes C(10A) C(11A) C(13A) 112.3(7) yes O(1B) C(1B) O(2B) 122.6(8) yes O(2B) C(1B) C(2B) 121.7(8) yes C(1B) C(2B) C(4B) 106.9(6) yes C(2B) C(4B) C(5B) 118.0(6) yes C(5B) C(4B) C(9B) 119.3(7) yes C(5B) C(6B) C(7B) 120.1(8) yes C(6B) C(7B) C(10B) 123.3(8) yes C(7B) C(8B) C(9B) 120.7(7) yes C(7B) C(10B) C(11B) 115.2(6) yes C(10B) C(11B) C(13B) 111.6(7) yes O(1A) C(1A) C(2A) 115.7(8) yes C(1A) C(2A) C(3A) 111.6(7) yes C(3A) C(2A) C(4A) 114.4(8) yes C(2A) C(4A) C(9A) 119.7(8) yes C(4A) C(5A) C(6A) 122.2(8) yes C(6A) C(7A) C(8A) 117.3(8) yes C(8A) C(7A) C(10A) 119.0(8) yes C(4A) C(9A) C(8A) 120.0(9) yes C(10A) C(11A) C(12A) 112.8(7) yes C(12A) C(11A) C(13A) 109.4(9) yes O(1B) C(1B) C(2B) 115.7(7) yes C(1B) C(2B) C(3B) 110.8(8) yes C(3B) C(2B) C(4B) 114.6(6) yes C(2B) C(4B) C(9B) 122.7(8) yes C(4B) C(5B) C(6B) 120.8(7) yes C(6B) C(7B) C(8B) 119.0(7) yes C(8B) C(7B) C(10B) 117.7(7) yes C(4B) C(9B) C(8B) 120.1(8) yes C(10B) C(11B) C(12B) 112.0(7) yes C(12B) C(11B) C(13B) 110.9(9) yes _cod_database_code 2001546