#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000470.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_2000470 loop_ _publ_author_name 'Dyrbusch, M.' 'Egert, E.' _publ_section_title ; Structure of a cinnamic acid derivative ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2035 _journal_page_last 2036 _journal_paper_doi 10.1107/S0108270192002221 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C26 H29 N O2' _chemical_formula_weight 387.5 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.7770(10) _cell_length_b 10.2110(10) _cell_length_c 22.585(2) _cell_volume 2254.7(4) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 0.07 _exptl_crystal_density_diffrn 1.142 _exptl_crystal_F_000 832 _cod_data_source_file se1000.cif _cod_data_source_block se1000a _cod_original_cell_volume 2254.7(3) _cod_original_formula_sum 'C26 H29 N1 O2' _cod_database_code 2000470 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .3382(2) -.1310(2) .71350(10) .0510(10) C(2) .3155(2) -.2319(3) .74910(10) .0500(10) C(3) .3894(3) -.2187(3) .80620(10) .0540(10) C(4) .4781(3) -.1242(3) .81910(10) .0590(10) O(21) .2450(2) -.3242(2) .73760(10) .0730(10) N(31) .3640(2) -.3230(2) .84440(10) .0670(10) C(32) .3385(4) -.4115(4) .87410(10) .0980(10) C(41) .5634(3) -.1055(3) .87210(10) .0600(10) C(42) .6849(3) -.0380(3) .86560(10) .0700(10) C(43) .7738(4) -.0206(3) .91280(10) .0860(10) C(44) .7406(4) -.0690(3) .96710(10) .0940(10) C(45) .6195(4) -.1342(4) .97510(10) .1010(10) C(46) .5298(3) -.1535(4) .92790(10) .0850(10) C(1') .2782(2) -.1344(2) .65380(10) .0470(10) C(2') .3913(2) -.1782(3) .61240(10) .0520(10) C(3') .3469(3) -.1761(3) .54770(10) .0580(10) C(3") .4629(3) -.2228(4) .50760(10) .0850(10) C(4') .2985(3) -.0391(3) .53290(10) .0650(10) C(5') .1836(2) .0058(3) .57330(10) .0580(10) C(6') .2221(2) .0012(2) .63950(10) .0440(10) C(7') .1013(2) .0453(2) .68110(10) .0470(10) C(8') .0343(3) .1717(3) .65710(10) .0610(10) C(9') -.0112(2) -.0591(3) .68370(10) .0630(10) C(71') .1548(2) .0789(2) .74320(10) .0470(10) C(72') .2529(3) .1758(2) .75030(10) .0580(10) C(73') .3017(3) .2127(3) .80470(10) .0710(10) C(74') .2552(3) .1524(4) .85510(10) .0810(10) C(75') .1581(3) .0561(3) .84970(10) .0780(10) C(76') .1079(3) .0201(3) .79470(10) .0620(10) H(4) .4878 -.0579 .7892 ? H(42) .7081 -.0020 .8277 ? H(43) .8586 .0251 .9071 ? H(44) .8020 -.0574 .9999 ? H(45) .5961 -.1673 1.0136 ? H(46) .4451 -.1993 .9338 ? H(1') .2028 -.1940 .6499 ? H(2'a) .4683 -.1207 .6171 ? H(2'b) .4175 -.2659 .6227 ? H(3') .2723 -.2355 .5413 ? H(3'a) .4331 -.2207 .4671 ? H(3"b) .4879 -.3106 .5181 ? H(3"c) .5406 -.1662 .5123 ? H(4'a) .3741 .0203 .5369 ? H(4'b) .2664 -.0379 .4927 ? H(5'a) .1600 .0942 .5632 ? H(5'b) .1059 -.0500 .5670 ? H(6') .2923 .0646 .6474 ? H(8'a) -.0011 .1563 .6181 ? H(8'b) .1017 .2400 .6556 ? H(8'c) -.0389 .1976 .6829 ? H(9'a) .0263 -.1397 .6983 ? H(9'b) -.0474 -.0726 .6446 ? H(9'c) -.0830 -.0302 .7095 ? H(72') .2878 .2188 .7156 ? H(73') .3689 .2809 .8075 ? H(74') .2896 .1772 .8933 ? H(75') .1243 .0131 .8845 ? H(76') .0395 -.0471 .7921 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) O(1) C(1') 118.1(2) O(1) C(2) O(21) 125.3(2) C(2) C(3) C(4) 125.0(2) C(4) C(3) N(31) 122.4(2) C(3) N(31) C(32) 176.7(3) C(4) C(41) C(46) 123.9(2) C(41) C(42) C(43) 121.5(2) C(43) C(44) C(45) 120.1(3) C(41) C(46) C(45) 119.6(3) O(1) C(1') C(6') 108.4(2) C(1') C(2') C(3') 112.3(2) C(2') C(3') C(4') 108.3(2) C(3') C(4') C(5') 112.1(2) C(1') C(6') C(5') 108.6(2) C(5') C(6') C(7') 112.7(2) C(6') C(7') C(9') 111.2(2) C(6') C(7') C(71') 110.7(2) C(9') C(7') C(71') 111.5(2) C(7') C(71') C(76') 123.8(2) C(71') C(72') C(73') 122.6(2) C(73') C(74') C(75') 118.5(3) C(71') C(76') C(75') 121.3(2) O(1) C(2) C(3) 112.0(2) C(3) C(2) O(21) 122.7(2) C(2) C(3) N(31) 112.5(2) C(3) C(4) C(41) 129.9(2) C(4) C(41) C(42) 117.8(2) C(42) C(41) C(46) 118.4(2) C(42) C(43) C(44) 119.7(3) C(44) C(45) C(46) 120.8(3) O(1) C(1') C(2') 106.4(2) C(2') C(1') C(6') 113.6(2) C(2') C(3') C(3") 110.6(2) C(3") C(3') C(4') 112.9(2) C(4') C(5') C(6') 113.2(2) C(1') C(6') C(7') 113.8(2) C(6') C(7') C(8') 110.3(2) C(8') C(7') C(9') 106.8(2) C(8') C(7') C(71') 106.1(2) C(7') C(71') C(72') 120.1(2) C(72') C(71') C(76') 116.1(2) C(72') C(73') C(74') 120.4(3) C(74') C(75') C(76') 121.0(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(2) 1.325(3) C(2) C(3) 1.485(3) C(3) C(4) 1.330(4) C(4) C(41) 1.472(3) C(41) C(42) 1.381(4) C(42) C(43) 1.386(4) C(44) C(45) 1.370(5) C(1') C(2') 1.515(3) C(2') C(3') 1.523(3) C(3') C(4') 1.514(4) C(5') C(6') 1.543(3) C(7') C(8') 1.546(3) C(7') C(71') 1.534(3) C(71') C(76') 1.387(3) C(73') C(74') 1.371(4) C(75') C(76') 1.386(4) O(1) C(1') 1.473(2) C(2) O(21) 1.196(3) C(3) N(31) 1.393(3) N(31) C(32) 1.153(4) C(41) C(46) 1.392(4) C(43) C(44) 1.362(4) C(45) C(46) 1.395(4) C(1') C(6') 1.523(3) C(3') C(3") 1.529(4) C(4') C(5') 1.519(3) C(6') C(7') 1.575(3) C(7') C(9') 1.532(3) C(71') C(72') 1.388(3) C(72') C(73') 1.372(4) C(74') C(75') 1.372(5)