#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010473.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_2010473 loop_ _publ_author_name 'Li, Z.' 'Su, G.' _publ_section_title ; 2-Methoxy-5-(4-nitrostyryl)phenol ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 311 _journal_page_last 313 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C15 H13 N O4' _chemical_formula_weight 271.27 _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 'Cromer & Waber (1974)' _cell_angle_alpha 90 _cell_angle_beta 92.45(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.281(4) _cell_length_b 7.613(5) _cell_length_c 27.78(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 296 _cell_measurement_theta_max 9 _cell_measurement_theta_min 5 _cell_volume 1327.1(15) _diffrn_measurement_device AFC-5 _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 2777 _diffrn_reflns_theta_max 25.0 _diffrn_standards_decay_% -1.6 _diffrn_standards_interval_time 250 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.093 _exptl_absorpt_correction_T_max 1.0753 _exptl_absorpt_correction_T_min 0.8962 _exptl_absorpt_correction_type ' empirical based on \y scans (DIFABS; Walker & Stuart, 1983)' _exptl_crystal_colour 'Transparent yellow' _exptl_crystal_density_diffrn 1.36 _exptl_crystal_description Plate _exptl_crystal_size_max 1.5 _exptl_crystal_size_mid 1.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.25 _refine_diff_density_min -0.21 _refine_ls_goodness_of_fit_obs 1.91 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 181 _refine_ls_number_reflns 1263 _refine_ls_R_factor_obs 0.066 _refine_ls_shift/esd_max 0.005 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme w=1/\s^2^(F~o~) _refine_ls_wR_factor_obs 0.077 _reflns_number_observed 1453 _reflns_number_total 2535 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file li1058.cif _[local]_cod_data_source_block li1058_structure_1_of_1 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C15 H13 N1 O4' _cod_original_cell_volume 1327(2) _cod_database_code 2010473 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .4339(4) .1888(4) .06046(7) O(2) .0689(4) .3427(4) .07641(8) O(3) -.3019(5) .1297(6) .47840(10) O(4) -.5811(7) .2623(6) .45100(10) N(1) -.4108(7) .1924(6) .44530(10) C(1) .0941(6) .1383(6) .24350(10) C(2) -.0959(6) .1828(6) .25620(10) C(11) .1823(5) .1573(3) .19560(10) C(12) .3784(6) .0801(6) .18780(10) C(13) .4682(5) .0856(6) .14350(10) C(14) .3670(5) .1707(5) .10590(10) C(15) .1705(5) .2537(5) .11310(10) C(16) .0796(5) .2460(5) .15720(10) C(17) .6302(7) .1104(8) .04930(10) C(21) -.1773(5) .1726(5) .30540(10) C(22) -.0643(6) .0984(6) .34400(10) C(23) -.1378(6) .1002(6) .38990(10) C(24) -.3329(6) .1804(5) .39700(10) C(25) -.4523(5) .2518(6) .35920(10) C(26) -.3729(6) .2462(6) .31410(10) H(1) .1344 .3211 .0484 H(2) .2092 .1043 .2786 H(3) -.2144 .2302 .2280 H(4) .4474 .0205 .2151 H(5) .5979 .0199 .1409 H(6) -.0474 .3049 .1614 H(7) .6210 -.0132 .0537 H(8) .6589 .1346 .0166 H(9) .7407 .1566 .0697 H(10) .0514 .0306 .3379 H(11) -.0869 .0561 .4174 H(12) -.6079 .3143 .3631 H(13) -.4527 .2984 .2870 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(14) 1.354(4) yes O(1) C(17) 1.416(5) yes O(2) C(15) 1.360(4) yes O(3) N(1) 1.221(5) yes O(4) N(1) 1.212(5) yes N(1) C(24) 1.449(4) yes C(1) C(2) 1.304(5) yes C(1) C(11) 1.470(4) yes C(2) C(21) 1.481(5) yes C(11) C(12) 1.390(5) yes C(11) C(16) 1.396(5) yes C(12) C(13) 1.375(5) yes C(13) C(14) 1.365(5) yes C(14) C(15) 1.409(5) yes C(15) C(16) 1.376(4) yes C(21) C(26) 1.381(5) yes C(21) C(22) 1.388(5) yes C(22) C(23) 1.375(5) yes C(23) C(24) 1.391(5) yes C(24) C(25) 1.376(5) yes C(25) C(26) 1.370(5) 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 C(14) O(1) C(17) 118.0(3) yes O(4) N(1) O(3) 122.8(4) yes O(4) N(1) C(24) 119.0(4) yes O(3) N(1) C(24) 118.2(4) yes C(2) C(1) C(11) 127.1(4) yes C(1) C(2) C(21) 126.3(3) yes C(12) C(11) C(16) 117.9(3) yes C(12) C(11) C(1) 118.1(3) yes C(16) C(11) C(1) 124.0(3) yes C(13) C(12) C(11) 121.8(3) yes C(14) C(13) C(12) 120.3(3) yes O(1) C(14) C(13) 127.6(3) yes O(1) C(14) C(15) 113.3(3) yes C(13) C(14) C(15) 119.1(3) yes O(2) C(15) C(16) 119.3(3) yes O(2) C(15) C(14) 120.2(3) yes C(16) C(15) C(14) 120.5(3) yes C(15) C(16) C(11) 120.4(3) yes C(26) C(21) C(22) 117.6(3) yes C(26) C(21) C(2) 119.1(3) yes C(22) C(21) C(2) 123.3(3) yes C(23) C(22) C(21) 121.8(3) yes C(22) C(23) C(24) 118.4(3) yes C(25) C(24) C(23) 121.3(3) yes C(25) C(24) N(1) 119.1(4) yes C(23) C(24) N(1) 119.6(4) yes C(26) C(25) C(24) 118.6(3) yes C(25) C(26) C(21) 122.4(4) yes _journal_paper_doi 10.1107/S0108270194008668