#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007437.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_2007437 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 1027 _journal_page_last 1028 _publ_section_title ; 4-Benzoyl-6-(4-methoxybenzylidene)-3-phenyl-2-oxa-3-azabicyclo[3.3.0]oct-7-ene ; loop_ _publ_author_name 'Kubicki, Marek M.' 'Blacque, Olivier' 'Djapa, Francis' 'Ciamala, Kabula' 'Vebrel, Jo\"el' _chemical_formula_moiety 'C27 H23 N O3' _chemical_formula_sum 'C27 H23 N O3' _chemical_formula_weight 409.46 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.542(5) _cell_length_b 10.327(6) _cell_length_c 11.857(9) _cell_angle_alpha 114.41(5) _cell_angle_beta 90.70(5) _cell_angle_gamma 96.61(5) _cell_volume 1054.5(11) _cell_formula_units_Z 2 _cell_measurement_temperature 296.0(10) _exptl_crystal_density_diffrn 1.290 _diffrn_ambient_temperature 296.0(10) 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 O1 .39727(16) .80714(16) .85337(15) .0464(5) Uani d . 1 . . O O2 -.3962(2) .2148(2) .7292(2) .0744(6) Uani d . 1 . . O O3 .2871(2) .44168(18) .78748(16) .0599(5) Uani d . 1 . . O N .28365(19) .75499(19) .75935(16) .0364(5) Uani d . 1 . . N C1 .1966(2) .6462(2) .7865(2) .0338(6) Uani d . 1 . . C H1 .0990 .6338 .7534 .044 Uiso calc R 1 . . H C2 .2020(2) .7038(2) .9285(2) .0380(6) Uani d . 1 . . C H2 .2107 .6272 .9555 .049 Uiso calc R 1 . . H C3 .3362(3) .8142(3) .9683(2) .0464(7) Uani d . 1 . . C H3 .4033 .7900 1.0175 .060 Uiso calc R 1 . . H C4 .2862(3) .9531(3) 1.0454(2) .0566(8) Uani d . 1 . . C H4 .3443 1.0405 1.0811 .074 Uiso calc R 1 . . H C5 .1482(3) .9365(3) 1.0569(2) .0524(7) Uani d . 1 . . C H5 .0981 1.0113 1.1027 .068 Uiso calc R 1 . . H C6 .0836(3) .7885(3) .9903(2) .0413(6) Uani d . 1 . . C C7 -.0542(3) .7425(3) .9886(2) .0455(6) Uani d . 1 . . C H7 -.1076 .8135 1.0360 .059 Uiso calc R 1 . . H C8 -.1340(3) .6007(3) .9253(2) .0424(6) Uani d . 1 . . C C9 -.0766(3) .4746(3) .8582(2) .0451(7) Uani d . 1 . . C H9 .0212 .4779 .8580 .059 Uiso calc R 1 . . H C10 -.1598(3) .3450(3) .7921(2) .0482(7) Uani d . 1 . . C H10 -.1180 .2634 .7472 .063 Uiso calc R 1 . . H C11 -.3046(3) .3371(3) .7931(3) .0530(7) Uani d . 1 . . C C12 -.3654(3) .4581(3) .8640(3) .0571(8) Uani d . 1 . . C H12 -.4630 .4524 .8681 .074 Uiso calc R 1 . . H C13 -.2819(3) .5862(3) .9279(2) .0535(7) Uani d . 1 . . C H13 -.3246 .6665 .9748 .070 Uiso calc R 1 . . H C14 -.3408(4) .0947(3) .6404(3) .0932(11) Uani d . 1 . . C H14A -.4158 .0168 .6026 .121 Uiso calc R 1 . . H H14B -.2705 .0661 .6808 .121 Uiso calc R 1 . . H H14C -.2988 .1199 .5779 .121 Uiso calc R 1 . . H C15 .2594(2) .5051(3) .7252(2) .0382(6) Uani d . 1 . . C C16 .2864(2) .4475(2) .5914(2) .0382(6) Uani d . 1 . . C C17 .2204(3) .4876(3) .5085(2) .0473(7) Uani d . 1 . . C H17 .1563 .5537 .5365 .061 Uiso calc R 1 . . H C18 .2488(3) .4303(3) .3840(2) .0587(8) Uani d . 1 . . C H18 .2019 .4559 .3286 .076 Uiso calc R 1 . . H C19 .3466(3) .3357(3) .3429(3) .0643(8) Uani d . 1 . . C H19 .3670 .2982 .2599 .084 Uiso calc R 1 . . H C20 .4137(3) .2968(3) .4246(3) .0635(8) Uani d . 1 . . C H20 .4807 .2337 .3969 .083 Uiso calc R 1 . . H C21 .3825(3) .3504(3) .5478(2) .0519(7) Uani d . 1 . . C H21 .4267 .3208 .6018 .067 Uiso calc R 1 . . H C22 .2255(3) .8640(3) .7384(2) .0394(6) Uani d . 1 . . C C23 .0922(3) .8392(3) .6810(2) .0512(7) Uani d . 1 . . C H23 .0337 .7543 .6655 .067 Uiso calc R 1 . . H C24 .0455(3) .9406(3) .6466(3) .0654(8) Uani d . 1 . . C H24 -.0442 .9234 .6076 .085 Uiso calc R 1 . . H C25 .1317(4) 1.0676(3) .6698(3) .0677(9) Uani d . 1 . . C H25 .1006 1.1356 .6465 .088 Uiso calc R 1 . . H C26 .2634(4) 1.0916(3) .7277(3) .0657(8) Uani d . 1 . . C H26 .3213 1.1772 .7446 .085 Uiso calc R 1 . . H C27 .3109(3) .9915(3) .7610(2) .0520(7) Uani d . 1 . . C H27 .4011 1.0090 .7991 .068 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 O1 .0354(10) .0519(11) .0470(11) .0016(8) .0005(8) .0169(9) O2 .0540(13) .0684(14) .0902(16) -.0064(11) -.0052(12) .0265(13) O3 .0879(15) .0542(12) .0513(12) .0335(11) .0202(10) .0291(10) N .0359(11) .0364(12) .0355(11) .0030(9) .0027(9) .0141(9) C1 .0343(14) .0354(14) .0327(13) .0068(11) .0065(10) .0146(11) C2 .0434(15) .0384(14) .0322(14) .0081(12) .0041(11) .0140(11) C3 .0486(17) .0527(17) .0374(15) .0084(13) -.0003(13) .0178(13) C4 .059(2) .0479(18) .0480(18) -.0004(15) .0015(15) .0066(14) C5 .067(2) .0449(17) .0374(15) .0161(15) .0085(14) .0073(13) C6 .0484(16) .0426(16) .0320(14) .0117(13) .0080(12) .0130(12) C7 .0508(17) .0495(17) .0377(15) .0193(14) .0123(13) .0164(13) C8 .0421(16) .0565(18) .0353(15) .0121(14) .0089(12) .0243(13) C9 .0382(15) .0574(18) .0483(16) .0094(14) .0091(13) .0296(14) C10 .0490(17) .0478(17) .0517(17) .0089(14) .0082(14) .0240(14) C11 .0491(18) .0606(19) .0527(18) -.0002(16) -.0014(15) .0290(15) C12 .0402(17) .077(2) .0588(19) .0122(17) .0060(15) .0319(17) C13 .0454(17) .074(2) .0444(17) .0180(16) .0112(13) .0252(15) C14 .085(3) .065(2) .102(3) -.004(2) -.008(2) .011(2) C15 .0395(15) .0361(14) .0418(15) .0069(12) .0045(12) .0184(12) C16 .0418(15) .0306(14) .0377(14) .0022(12) .0061(12) .0104(11) C17 .0519(17) .0454(16) .0393(16) .0121(13) .0053(13) .0110(13) C18 .075(2) .0583(19) .0397(16) .0107(16) .0033(15) .0165(14) C19 .091(2) .0522(19) .0420(18) .0126(17) .0199(17) .0108(15) C20 .081(2) .0472(18) .062(2) .0258(16) .0298(17) .0173(16) C21 .0639(19) .0410(16) .0518(18) .0175(14) .0156(14) .0174(14) C22 .0466(15) .0365(15) .0354(14) .0112(13) .0117(12) .0135(12) C23 .0534(18) .0484(17) .0583(18) .0122(14) .0059(14) .0273(14) C24 .070(2) .075(2) .066(2) .0319(18) .0099(16) .0386(18) C25 .094(3) .058(2) .074(2) .0357(19) .032(2) .0430(18) C26 .087(2) .0475(19) .072(2) .0186(18) .0249(19) .0309(16) C27 .0600(18) .0418(17) .0549(18) .0057(15) .0130(14) .0210(14) 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 O1 N . 1.431(2) y O1 C3 . 1.466(3) y O2 C11 . 1.368(3) n O2 C14 . 1.418(4) n O3 C15 . 1.217(3) n N C22 . 1.417(3) y N C1 . 1.465(3) y C1 C15 . 1.531(3) n C1 C2 . 1.535(3) y C2 C6 . 1.516(3) y C2 C3 . 1.538(3) y C3 C4 . 1.485(3) y C4 C5 . 1.324(3) y C5 C6 . 1.454(3) y C6 C7 . 1.342(3) y C7 C8 . 1.452(4) y C8 C9 . 1.396(3) n C8 C13 . 1.404(3) n C9 C10 . 1.382(3) n C10 C11 . 1.375(3) n C11 C12 . 1.384(4) n C12 C13 . 1.369(4) n C15 C16 . 1.483(3) n C16 C21 . 1.382(3) n C16 C17 . 1.384(3) n C17 C18 . 1.388(3) n C18 C19 . 1.374(4) n C19 C20 . 1.369(4) n C20 C21 . 1.381(4) n C22 C23 . 1.380(3) n C22 C27 . 1.387(3) n C23 C24 . 1.385(3) n C24 C25 . 1.385(4) n C25 C26 . 1.370(4) n C26 C27 . 1.368(4) n _cod_database_code 2007437