#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010231.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_2010231 loop_ _publ_author_name 'Stomberg, R.' 'Ibrahim, W.' 'Li, S.' 'Lundquist, K.' 'Westermark, U.' _publ_section_title ; (Z)-2-(2-Methoxyphenoxy)-3-(4-methoxyphenyl)propenoic acid ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2019 _journal_page_last 2022 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C17 H16 O5' _chemical_formula_sum 'C17 H16 O5' _chemical_formula_weight 300.31 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 105.64(2) _cell_angle_beta 102.10(2) _cell_angle_gamma 113.63(2) _cell_formula_units_Z 2 _cell_length_a 10.113(2) _cell_length_b 10.546(2) _cell_length_c 8.6180(10) _cell_measurement_reflns_used 20 _cell_measurement_temperature 296 _cell_measurement_theta_max 24.7 _cell_measurement_theta_min 21.6 _cell_volume 756.5(3) _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method \w-2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2401 _diffrn_reflns_theta_max 60.0 _diffrn_standards_decay_% '-2.3, -1.3, -6.8' _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.77 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.318 _exptl_crystal_description prism _exptl_crystal_size_max 0.66 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.25 _refine_diff_density_min -0.18 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.37 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 263 _refine_ls_number_reflns 1692 _refine_ls_R_factor_obs 0.042 _refine_ls_shift/esd_max 0.00 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/[\s^2^(F~o~) + 0.03(F~o~)^2^]' _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 1802 _reflns_number_total 2253 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file ab1137.cif _[local]_cod_data_source_block ab1137a _cod_database_code 2010231 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C(1) .3714(2) .2439(2) .2784(3) C(2) .2291(3) .1849(3) .1515(3) C(3) .2019(3) .1157(3) -.0206(3) C(4) .3183(3) .1059(3) -.0699(3) C(5) .4617(3) .1644(3) .0525(3) C(6) .4874(3) .2321(3) .2235(3) C(7) .1651(5) -.0085(6) -.3708(5) C(8) .3868(3) .3062(3) .4589(3) C(9) .5102(2) .3696(3) .6040(3) C(10) .5051(3) .4253(2) .7769(3) C(11) .7314(2) .3408(3) .6759(3) C(12) .8905(3) .4153(3) .7308(3) C(13) .9705(5) .3547(7) .8109(4) C(14) .8920(8) .2248(7) .8324(6) C(15) .7380(6) .1518(5) .7757(5) C(16) .6552(4) .2076(3) .6966(4) C(17) 1.1185(4) .6140(7) .7380(8) O(1) .3047(2) .0398(2) -.2371(2) O(2) .6561(2) .4038(2) .5987(2) O(3) .3691(2) .3968(2) .7814(2) O(4) .6242(2) .4933(2) .9065(2) O(5) .9545(2) .5438(2) .7033(3) H(C2) .151(3) .196(3) .190(3) H(C3) .102(3) .077(3) -.100(3) H(C5) .542(3) .157(3) .014(4) H(C6) .583(3) .271(3) .302(3) H1(C7) .187(4) -.046(4) -.480(5) H2(C7) .086(4) -.091(3) -.360(4) H3(C7) .127(6) .055(6) -.367(7) H(C8) .296(3) .301(2) .475(3) H(C13) 1.073(4) .416(4) .838(5) H(C14) .942(5) .175(5) .889(6) H(C15) .684(5) .053(5) .794(5) H(C16) .541(4) .158(3) .656(4) H1(C17) 1.141(5) .538(5) .663(6) H2(C17) 1.133(6) .698(6) .698(7) H3(C17) 1.162(5) .644(5) .847(6) H(O3) .380(3) .448(4) .908(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(8) . . 1.463(3) yes C(4) O(1) . . 1.370(3) yes C(7) O(1) . . 1.417(4) yes C(8) C(9) . . 1.339(3) yes C(9) C(10) . . 1.467(3) yes C(9) O(2) . . 1.386(3) yes C(10) O(3) . . 1.297(3) yes C(10) O(4) . . 1.234(3) yes C(11) O(2) . . 1.377(3) yes C(12) O(5) . . 1.359(3) yes C(17) O(5) . . 1.441(4) yes C(1) C(2) . . 1.382(3) no C(1) C(6) . . 1.391(3) no C(2) C(3) . . 1376(4) no C(3) C(4) . . 1.364(4) no C(4) C(5) . . 1.373(3) no C(11) C(12) . . 1.378(3) no C(11) C(16) . . 1.386(4) no C(12) C(13) . . 1.399(5) no C(13) C(14) . . 1.367(6) no C(14) C(15) . . 1.332(6) no C(15) C(16) . . 1.373(4) no 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(2) C(1) C(8) 118.2(2) yes C(6) C(1) C(8) 125.0(2) yes C(3) C(4) O(1) 124.8(2) yes C(5) C(4) O(1) 115.3(2) yes C(1) C(8) C(9) 129.9(2) yes C(8) C(9) C(10) 123.0(2) yes C(8) C(9) O(2) 121.2(2) yes C(10) C(9) O(2) 115.3(2) yes C(9) C(10) O(3) 115.3(2) yes C(9) C(10) O(4) 120.8(2) yes O(3) C(10) O(4) 123.9(2) yes C(12) C(11) O(2) 116.6(2) yes C(16) C(11) O(2) 123.4(2) yes C(11) C(12) O(5) 115.7(2) yes C(13) C(12) O(5) 126.3(3) yes C(4) O(1) C(7) 118.1(3) yes C(9) O(2) C(11) 117.0(2) yes C(12) O(5) C(17) 117.1(4) yes C(2) C(1) C(6) 116.7(2) no C(1) C(2) C(3) 122.0(2) no C(2) C(3) C(4) 119.8(2) no C(3) C(4) C(5) 119.9(2) no C(4) C(5) C(6) 120.0(2) no C(1) C(6) C(5) 121.7(2) no C(12) C(11) C(16) 120.0(2) no C(11) C(12) C(13) 118.0(3) no C(12) C(13) C(14) 120.5(4) no C(13) C(14) C(15) 121.0(4) no C(14) C(15) C(16) 120.2(4) no C(11) C(16) C(15) 120.2(3) no 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_publ_flag C(1) C(8) C(9) C(10) -179.2(2) yes C(1) C(8) C(9) O(2) 9.0(4) yes C(2) C(1) C(8) C(9) -179.7(3) yes C(2) C(1) C(8) H(C8) .0(10) yes C(2) C(3) C(4) O(1) 180.0(2) yes C(3) C(4) O(1) C(7) 6.9(5) yes C(8) C(9) C(10) O(3) 6.0(3) yes C(8) C(9) C(10) O(4) -174.4(2) yes C(8) C(9) O(2) C(11) -122.9(2) yes C(9) C(10) O(3) H(O3) -175(2) yes C(9) O(2) C(11) C(12) -155.5(2) yes C(10) C(9) O(2) C(11) 64.8(3) yes C(11) C(12) O(5) C(17) -172.1(3) yes C(13) C(12) O(5) C(17) 9.1(5) yes O(2) C(9) C(8) H(C8) -171.0(10) yes O(2) C(9) C(10) O(3) 178.2(2) yes O(2) C(9) C(10) O(4) -2.2(3) yes O(4) C(10) O(3) H(O3) 5(2) yes _journal_paper_doi 10.1107/S010827019400329X