#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100262.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_2100262 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 321 _journal_page_last 328 _publ_section_title ; Concomitant polymorphism and a temperature-dependent phase change in (E)-[1-(4-methoxyphenyl)-3-phenyl-2-propenylideneamino)oxyacetic acid ; loop_ _publ_author_name 'Skakle, Janet M. S.' 'Low, John N.' 'Wardell, James L.' 'Glidewell, Christopher' _chemical_formula_moiety 'C18 H17 N O4' _chemical_formula_sum 'C18 H17 N O4' _chemical_formula_weight 311.33 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, y-1/2, -z-1/2' _cell_length_a 6.4499(2) _cell_length_b 14.9693(5) _cell_length_c 16.6559(6) _cell_angle_alpha 90.00 _cell_angle_beta 92.947(2) _cell_angle_gamma 90.00 _cell_volume 1606.01(9) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.288 _diffrn_ambient_temperature 120(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 0.5113(3) 0.56573(15) 0.40172(15) 0.0304(5) Uani d . 1 . . C O2 0.3533(2) 0.52726(11) 0.41955(11) 0.0350(4) Uani d . 1 . . O O1 0.6769(2) 0.57544(12) 0.45065(11) 0.0352(4) Uani d . 1 . . O C11 0.0796(4) 0.43697(15) 0.16447(15) 0.0311(5) Uani d . 1 . . C C12 -0.1059(4) 0.39619(16) 0.18352(17) 0.0367(6) Uani d . 1 . . C C13 -0.1517(4) 0.30945(16) 0.15832(19) 0.0433(7) Uani d . 1 . . C C14 -0.0143(5) 0.26405(18) 0.11227(17) 0.0482(8) Uani d . 1 . . C C15 0.1672(5) 0.30496(18) 0.09115(17) 0.0467(7) Uani d . 1 . . C C16 0.2164(4) 0.39095(17) 0.11727(17) 0.0401(6) Uani d . 1 . . C C2 0.5414(4) 0.60708(16) 0.32101(16) 0.0336(6) Uani d . 1 . . C O3 0.3571(2) 0.61316(10) 0.27205(11) 0.0336(4) Uani d . 1 . . O N4 0.3144(3) 0.52776(12) 0.23787(13) 0.0310(5) Uani d . 1 . . N C5 0.1352(4) 0.52637(15) 0.19887(15) 0.0296(5) Uani d . 1 . . C C6 -0.0067(4) 0.60192(15) 0.19205(15) 0.0299(5) Uani d . 1 . . C C7 -0.1762(4) 0.60633(15) 0.14176(15) 0.0302(5) Uani d . 1 . . C C21 -0.3231(3) 0.68066(15) 0.13578(14) 0.0287(5) Uani d . 1 . . C C26 -0.4999(4) 0.67479(15) 0.08457(15) 0.0321(6) Uani d . 1 . . C C25 -0.6458(4) 0.74346(16) 0.07875(15) 0.0338(6) Uani d . 1 . . C C24 -0.6148(4) 0.81959(15) 0.12510(15) 0.0301(5) Uani d . 1 . . C O24 -0.7452(3) 0.89141(11) 0.12568(11) 0.0390(5) Uani d . 1 . . O C27 -0.9303(4) 0.88886(19) 0.07543(18) 0.0414(7) Uani d . 1 . . C C23 -0.4387(4) 0.82659(15) 0.17666(16) 0.0334(6) Uani d . 1 . . C C22 -0.2960(4) 0.75869(15) 0.18168(15) 0.0308(5) Uani d . 1 . . C H1 0.6613 0.5462 0.4930 0.053 Uiso calc R 1 . . H H12 -0.2021 0.4280 0.2141 0.044 Uiso calc R 1 . . H H13 -0.2768 0.2816 0.1727 0.052 Uiso calc R 1 . . H H14 -0.0445 0.2047 0.0951 0.058 Uiso calc R 1 . . H H15 0.2595 0.2739 0.0584 0.056 Uiso calc R 1 . . H H16 0.3424 0.4182 0.1030 0.048 Uiso calc R 1 . . H H2A 0.5998 0.6678 0.3291 0.040 Uiso calc R 1 . . H H2B 0.6438 0.5712 0.2927 0.040 Uiso calc R 1 . . H H6 0.0228 0.6520 0.2258 0.036 Uiso calc R 1 . . H H7 -0.2029 0.5568 0.1071 0.036 Uiso calc R 1 . . H H26 -0.5218 0.6226 0.0528 0.039 Uiso calc R 1 . . H H25 -0.7653 0.7381 0.0433 0.041 Uiso calc R 1 . . H H27A -0.8948 0.8910 0.0190 0.062 Uiso calc R 1 . . H H27B -1.0175 0.9403 0.0873 0.062 Uiso calc R 1 . . H H27C -1.0061 0.8336 0.0854 0.062 Uiso calc R 1 . . H H23 -0.4172 0.8787 0.2085 0.040 Uiso calc R 1 . . H H22 -0.1763 0.7646 0.2170 0.037 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0269(12) 0.0258(11) 0.0385(13) -0.0020(9) 0.0018(10) -0.0055(10) O2 0.0291(9) 0.0370(9) 0.0390(10) -0.0087(7) 0.0025(7) 0.0009(7) O1 0.0320(9) 0.0357(9) 0.0376(10) -0.0111(7) -0.0011(8) 0.0036(7) C11 0.0369(13) 0.0226(11) 0.0333(13) 0.0046(9) -0.0044(10) 0.0009(9) C12 0.0401(14) 0.0270(12) 0.0426(15) 0.0026(10) -0.0030(11) -0.0020(10) C13 0.0466(15) 0.0257(12) 0.0562(17) -0.0023(10) -0.0123(13) 0.0013(11) C14 0.069(2) 0.0279(13) 0.0452(17) 0.0049(12) -0.0194(15) -0.0036(11) C15 0.0655(19) 0.0372(14) 0.0370(15) 0.0181(13) -0.0011(14) -0.0049(12) C16 0.0479(15) 0.0331(13) 0.0391(15) 0.0077(11) 0.0017(12) 0.0027(11) C2 0.0274(12) 0.0300(12) 0.0432(15) -0.0047(9) -0.0004(11) 0.0041(10) O3 0.0323(9) 0.0234(8) 0.0444(10) -0.0015(6) -0.0036(8) 0.0013(7) N4 0.0330(11) 0.0235(9) 0.0365(11) -0.0014(8) 0.0027(9) 0.0019(8) C5 0.0300(12) 0.0258(11) 0.0331(12) -0.0001(9) 0.0038(10) 0.0030(9) C6 0.0313(12) 0.0235(11) 0.0351(13) -0.0002(9) 0.0038(10) 0.0014(9) C7 0.0331(12) 0.0239(11) 0.0336(13) -0.0014(9) 0.0026(10) 0.0007(9) C21 0.0302(12) 0.0242(11) 0.0317(12) 0.0008(9) 0.0009(10) 0.0032(9) C26 0.0372(13) 0.0267(11) 0.0321(13) -0.0016(9) -0.0009(10) -0.0019(10) C25 0.0299(12) 0.0336(12) 0.0372(14) 0.0001(10) -0.0048(10) 0.0023(10) C24 0.0283(12) 0.0260(11) 0.0360(13) 0.0011(9) 0.0022(10) 0.0051(10) O24 0.0338(9) 0.0365(10) 0.0458(11) 0.0103(7) -0.0056(8) -0.0009(8) C27 0.0268(12) 0.0449(15) 0.0523(17) 0.0075(10) -0.0009(11) 0.0024(12) C23 0.0369(13) 0.0247(11) 0.0381(14) -0.0015(9) -0.0033(11) 0.0000(10) C22 0.0297(12) 0.0262(11) 0.0360(13) -0.0005(9) -0.0043(10) 0.0035(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 O2 . 1.221(3) no C1 O1 . 1.318(3) no C1 C2 . 1.501(4) no O1 H1 . 0.84 no C11 C16 . 1.394(4) no C11 C12 . 1.394(3) no C11 C5 . 1.492(3) no C12 C13 . 1.392(3) no C12 H12 . 0.95 no C13 C14 . 1.380(4) no C13 H13 . 0.95 no C14 C15 . 1.383(4) no C14 H14 . 0.95 no C15 C16 . 1.390(4) no C15 H15 . 0.95 no C16 H16 . 0.95 no C2 O3 . 1.409(3) no C2 H2A . 0.99 no C2 H2B . 0.99 no O3 N4 . 1.421(2) no N4 C5 . 1.297(3) no C5 C6 . 1.456(3) no C6 C7 . 1.344(3) no C6 H6 . 0.95 no C7 C21 . 1.461(3) no C7 H7 . 0.95 no C21 C26 . 1.391(3) no C21 C22 . 1.402(3) no C26 C25 . 1.393(3) no C26 H26 . 0.95 no C25 C24 . 1.385(3) no C25 H25 . 0.95 no C24 O24 . 1.365(3) no C24 C23 . 1.393(3) no O24 C27 . 1.423(3) no C27 H27A . 0.98 no C27 H27B . 0.98 no C27 H27C . 0.98 no C23 C22 . 1.371(3) no C23 H23 . 0.95 no C22 H22 . 0.95 no