#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013316.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_2013316 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o181 _journal_page_last o183 _publ_section_title ; 3,3'-[o-Phenylenebis(methyleneoxy)]bis(6-chloro-2-phenylflavanone) and 3,3'-propylenedioxybis[6-chloro-2-(2-furyl)flavanone] ; loop_ _publ_author_name 'Thinagar, S.' 'Velmurugan, D.' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Gupta, S. C.' 'Merazig, H.' 'Bouacida, S.' _chemical_name_common 'Bis(6-chloroflavanone-3-yloxy)-o-xylene' _chemical_formula_moiety 'C38 H24 Cl2 O6' _chemical_formula_sum 'C38 H24 Cl2 O6' _chemical_formula_iupac 'C38 H24 Cl2 O6' _chemical_formula_weight 647.47 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 13.2360(10) _cell_length_b 10.799(4) _cell_length_c 21.775(4) _cell_angle_alpha 90.00 _cell_angle_beta 91.393(3) _cell_angle_gamma 90.00 _cell_volume 3111.5(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.382 _diffrn_ambient_temperature 293(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 Cl1 -0.00142(10) 0.19640(16) 0.02509(5) 0.1133(6) Uani d . 1 . . Cl O1 0.31016(18) -0.0226(2) -0.08577(10) 0.0645(7) Uani d . 1 . . O O2 0.14304(14) 0.1378(2) -0.22423(8) 0.0434(5) Uani d . 1 . . O O3 0.37549(15) -0.03714(19) -0.20629(9) 0.0472(5) Uani d . 1 . . O C1 0.2884(2) 0.0245(3) -0.19096(12) 0.0381(6) Uani d . 1 . . C C2 0.2607(2) 0.0279(3) -0.12679(13) 0.0434(7) Uani d . 1 . . C C3 0.1672(2) 0.0969(3) -0.11629(13) 0.0423(7) Uani d . 1 . . C C4 0.1304(3) 0.1116(3) -0.05660(14) 0.0576(9) Uani d . 1 . . C H4 0.1642 0.0759 -0.0231 0.069 Uiso calc R 1 . . H C5 0.0444(3) 0.1791(4) -0.04859(15) 0.0622(10) Uani d . 1 . . C C6 -0.0083(3) 0.2306(4) -0.09685(16) 0.0616(10) Uani d . 1 . . C H6 -0.0667 0.2759 -0.0899 0.074 Uiso calc R 1 . . H C7 0.0250(2) 0.2153(3) -0.15547(15) 0.0520(8) Uani d . 1 . . C H7 -0.0108 0.2490 -0.1888 0.062 Uiso calc R 1 . . H C8 0.1128(2) 0.1488(3) -0.16410(13) 0.0409(7) Uani d . 1 . . C C9 0.2309(2) 0.0754(3) -0.23602(12) 0.0383(6) Uani d . 1 . . C C10 0.2516(2) 0.0731(3) -0.30218(13) 0.0400(7) Uani d . 1 . . C C11 0.2684(3) -0.0377(3) -0.33210(15) 0.0543(8) Uani d . 1 . . C H11 0.2658 -0.1116 -0.3102 0.065 Uiso calc R 1 . . H C12 0.2890(3) -0.0404(4) -0.39440(16) 0.0618(10) Uani d . 1 . . C H12 0.2992 -0.1156 -0.4141 0.074 Uiso calc R 1 . . H C13 0.2943(3) 0.0683(4) -0.42649(15) 0.0641(10) Uani d . 1 . . C H13 0.3093 0.0670 -0.4680 0.077 Uiso calc R 1 . . H C14 0.2776(3) 0.1794(4) -0.39761(15) 0.0605(9) Uani d . 1 . . C H14 0.2812 0.2530 -0.4196 0.073 Uiso calc R 1 . . H C15 0.2554(2) 0.1817(3) -0.33566(14) 0.0505(8) Uani d . 1 . . C H15 0.2431 0.2570 -0.3165 0.061 Uiso calc R 1 . . H C16 0.4669(2) 0.0283(4) -0.18564(14) 0.0544(9) Uani d . 1 . . C H16A 0.5249 -0.0253 -0.1909 0.065 Uiso calc R 1 . . H H16B 0.4623 0.0465 -0.1422 0.065 Uiso calc R 1 . . H C17 0.4833(2) 0.1466(3) -0.21990(13) 0.0450(7) Uani d . 1 . . C C18 0.4660(3) 0.2595(4) -0.1916(2) 0.0765(12) Uani d . 1 . . C H18 0.4425 0.2606 -0.1517 0.092 Uiso calc R 1 . . H C19 0.4828(3) 0.3696(4) -0.2213(3) 0.106(2) Uani d . 1 . . C H19 0.4703 0.4442 -0.2016 0.127 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 Cl1 0.1048(10) 0.1815(15) 0.0554(6) 0.0481(9) 0.0362(6) -0.0058(7) O1 0.0578(14) 0.0859(18) 0.0501(12) 0.0237(13) 0.0090(11) 0.0225(13) O2 0.0404(11) 0.0515(13) 0.0385(10) 0.0121(9) 0.0033(8) 0.0000(9) O3 0.0376(11) 0.0517(13) 0.0526(12) 0.0093(9) 0.0108(9) 0.0076(10) C1 0.0348(14) 0.0382(15) 0.0418(14) 0.0043(12) 0.0105(11) 0.0044(13) C2 0.0412(15) 0.0476(17) 0.0419(15) 0.0053(14) 0.0091(12) 0.0108(14) C3 0.0399(15) 0.0466(17) 0.0408(15) 0.0046(13) 0.0092(12) 0.0037(13) C4 0.0557(19) 0.077(2) 0.0407(16) 0.0133(18) 0.0089(14) 0.0066(16) C5 0.055(2) 0.090(3) 0.0429(16) 0.0126(19) 0.0191(15) -0.0083(18) C6 0.0446(17) 0.079(3) 0.061(2) 0.0148(18) 0.0088(16) -0.0146(19) C7 0.0388(16) 0.065(2) 0.0527(17) 0.0122(15) 0.0012(13) -0.0048(16) C8 0.0373(14) 0.0471(17) 0.0387(14) 0.0031(13) 0.0073(12) -0.0050(13) C9 0.0388(15) 0.0386(16) 0.0377(14) 0.0008(12) 0.0076(11) -0.0035(12) C10 0.0337(14) 0.0456(17) 0.0409(15) 0.0029(13) 0.0058(11) -0.0027(13) C11 0.064(2) 0.050(2) 0.0491(17) 0.0044(16) 0.0040(15) -0.0030(15) C12 0.071(2) 0.067(2) 0.0477(18) 0.0068(19) 0.0062(16) -0.0168(18) C13 0.062(2) 0.093(3) 0.0377(16) 0.003(2) 0.0101(15) -0.0132(19) C14 0.069(2) 0.071(2) 0.0426(16) 0.0014(19) 0.0150(16) 0.0064(17) C15 0.059(2) 0.0499(19) 0.0430(15) 0.0062(15) 0.0118(14) -0.0027(14) C16 0.0338(15) 0.082(2) 0.0474(17) 0.0106(16) 0.0050(13) 0.0131(17) C17 0.0331(15) 0.0540(19) 0.0478(16) 0.0036(13) -0.0037(12) -0.0059(14) C18 0.050(2) 0.086(3) 0.094(3) 0.006(2) 0.001(2) -0.036(3) C19 0.052(3) 0.056(2) 0.210(8) 0.001(2) -0.002(3) -0.033(3) 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 Cl1 C5 . 1.739(3) ? O1 C2 . 1.223(4) ? O2 C9 . 1.373(3) ? O2 C8 . 1.383(3) y O3 C1 . 1.379(3) ? O3 C16 . 1.463(4) ? C1 C9 . 1.345(4) y C1 C2 . 1.454(4) y C2 C3 . 1.468(4) y C3 C8 . 1.371(4) y C3 C4 . 1.408(4) ? C4 C5 . 1.367(5) ? C4 H4 . 0.9300 ? C5 C6 . 1.365(5) ? C6 C7 . 1.370(4) ? C6 H6 . 0.9300 ? C7 C8 . 1.384(4) ? C7 H7 . 0.9300 ? C9 C10 . 1.473(4) ? C10 C11 . 1.384(4) ? C10 C15 . 1.382(4) ? C11 C12 . 1.391(4) ? C11 H11 . 0.9300 ? C12 C13 . 1.369(5) ? C12 H12 . 0.9300 ? C13 C14 . 1.375(5) ? C13 H13 . 0.9300 ? C14 C15 . 1.388(4) ? C14 H14 . 0.9300 ? C15 H15 . 0.9300 ? C16 C17 . 1.498(5) ? C16 H16A . 0.9700 ? C16 H16B . 0.9700 ? C17 C18 . 1.387(5) ? C17 C17 2_654 1.394(6) ? C18 C19 . 1.375(7) ? C18 H18 . 0.9300 ? C19 C19 2_654 1.340(11) ? C19 H19 . 0.9300 ?