#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005258.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_2005258 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2037 _journal_page_last 2040 _publ_section_title ; 17\a-Benzyl-17\b-hydroxy-16-hydroxyimino-3-methoxyestra-1,3,5(10)-triene ; _chemical_formula_sum 'C26 H31 N O3' _chemical_formula_weight 405.54 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.345(3) _cell_length_b 10.532(3) _cell_length_c 15.129(4) _cell_angle_alpha 102.00(2) _cell_angle_beta 100.16(2) _cell_angle_gamma 80.99(3) _cell_volume 1118.1(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.2 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) -0.216(1) -0.7457(8) -0.3614(5) .053(2) C(2) -0.175(1) -0.6562(8) -0.2839(5) .056(2) C(3) -0.296(1) -0.6266(8) -0.2180(5) .054(2) C(4) -0.449(1) -0.6884(7) -0.2313(5) .051(2) C(5) -0.489(1) -0.7812(7) -0.3112(5) .048(2) C(6) -0.662(1) -0.8493(9) -0.3209(5) .063(2) C(7) -0.729(1) -0.9112(8) -0.4204(5) .057(2) C(8) -0.565(1) -0.9897(7) -0.4607(5) .045(2) C(9) -0.4255(8) -0.8998(7) -0.4675(5) .046(2) C(10) -0.376(1) -0.8085(7) -0.3772(5) .048(2) C(11) -0.2569(9) -0.9794(7) -0.5108(6) .054(2) C(12) -0.315(1) -01.0648(6) -0.6047(6) .054(2) C(13) -0.4607(8) -01.1523(6) -0.5975(5) .040(2) C(14) -0.6247(8) -01.0664(7) -0.5597(5) .041(2) C(15) -0.776(1) -01.1543(7) -0.5725(5) .049(2) C(16) -0.7346(9) -01.2495(6) -0.6594(5) .043(2) C(17) -0.5614(9) -01.2263(6) -0.6883(5) .043(2) C(18) -0.366(1) -01.2581(7) -0.5418(5) .054(2) C(19) -0.604(1) -01.1439(7) -0.7656(5) .055(2) C(20) -0.745(1) -01.1893(7) -0.8469(5) .056(2) C(21) -0.693(1) -01.2669(9) -0.9228(5) .071(3) C(22) -0.819(2) -01.310(1) -01.0013(7) .081(3) C(23) -01.002(2) -01.277(1) -01.0005(7) .085(3) C(24) -01.069(1) -01.192(1) -0.9211(9) .099(3) C(25) -0.938(1) -01.149(1) -0.8451(7) .073(2) C(26) -0.390(1) -0.4769(9) -.0848(6) .080(3) N -0.8249(8) -01.3425(5) -0.7015(4) .046(2) O(1) -0.2502(9) -0.5301(6) -0.1435(4) .074(2) O(2) -0.4576(7) -01.3473(4) -0.7273(3) .052(1) O(3) -0.9865(7) -01.3489(5) -0.6669(4) .063(1) C(1') -0.552(1) -01.1683(9) -0.1787(6) .073(2) C(2') -0.533(2) -01.2597(9) -0.2584(6) .076(3) C(3') -0.690(1) -01.2765(8) -0.3249(6) .069(3) C(4') -0.852(1) -01.1960(9) -0.3129(6) .070(2) C(5') -0.871(1) -01.1081(7) -0.2322(5) .054(2) C(6') -01.058(1) -01.0188(9) -0.2237(6) .069(2) C(7') -01.078(1) -0.9552(8) -0.1265(6) .059(2) C(8') -0.906(1) -0.8934(7) -.0769(5) .044(2) C(9') -0.7358(9) -01.0045(7) -.0699(5) .045(2) C(10') -0.722(1) -01.0926(8) -0.1627(5) .055(2) C(11') -0.559(1) -0.9467(8) -.0212(6) .059(2) C(12') -0.584(1) -0.8705(8) .0759(5) .056(2) C(13') -0.7490(9) -0.7629(7) .0707(5) .047(2) C(14') -0.9237(9) -0.8250(7) .0205(5) .046(2) C(15') -01.0817(9) -0.7138(8) .0368(5) .056(2) C(16') -01.017(1) -0.6393(7) .1290(5) .049(2) C(17') -0.8162(9) -0.6928(6) .1643(5) .043(2) C(18') -0.704(1) -0.6541(8) .0269(6) .068(2) C(19') -0.816(1) -0.7895(7) .2283(6) .063(2) C(20') -0.938(1) -0.7412(8) .3010(5) .060(2) C(21') -0.870(2) -0.663(1) .3818(5) .086(3) C(22') -0.985(3) -0.608(1) .444(1) .121(5) C(23') -01.162(3) -0.635(2) .429(1) .130(6) C(24') -01.238(2) -0.713(2) .350(2) .131(6) C(25') -01.117(1) -0.766(1) .2894(7) .084(3) C(26') -0.543(2) -01.467(1) -0.4119(7) .098(4) N' -01.0958(8) -0.5379(5) .1782(5) .050(1) O(1') -0.689(1) -01.3619(7) -0.4056(4) .098(2) O(2') -0.7048(7) -0.5961(5) .2146(4) .064(1) O(3') -01.2762(7) -0.4997(5) .1319(4) .065(1) H(1) -0.123(1) -0.768(1) -0.412(1) .10(1) H(2) -.051(1) -0.609(1) -0.273(1) .10(1) H(4) -0.541(1) -0.666(1) -0.180(1) .10(1) H(61) -0.629(1) -0.926(1) -0.281(1) .08(1) H(62) -0.773(1) -0.779(1) -0.296(1) .08(1) H(71) -0.789(1) -0.835(1) -0.459(1) .08(1) H(72) -0.833(1) -0.974(1) -0.422(1) .08(1) H(8) -0.503(1) -01.058(1) -0.416(1) .03(1) H(9) -0.491(1) -0.835(1) -0.514(1) .03(1) H(111) -0.181(1) -01.043(1) -0.465(1) .08(1) H(112) -0.167(1) -0.912(1) -0.519(1) .08(1) H(121) -0.194(1) -01.126(1) -0.628(1) .08(1) H(122) -0.376(1) -01.002(1) -0.653(1) .08(1) H(14) -0.681(1) -0.987(1) -0.595(1) .03(1) H(151) -0.763(1) -01.204(1) -0.516(1) .08(1) H(152) -0.914(1) -01.100(1) -0.582(1) .08(1) H(181) -0.293(1) -01.212(1) -0.478(1) .09(1) H(182) -0.268(1) -01.325(1) -0.580(1) .09(1) H(183) -0.470(1) -01.311(1) -0.529(1) .09(1) H(19) -0.985(1) -01.085(1) -0.785(1) .10(1) H(201) -0.475(1) -01.144(1) -0.790(1) .08(1) H(202) -0.654(1) -01.045(1) -0.736(1) .08(1) H(22) -0.546(1) -01.298(1) -0.924(1) .10(1) H(23) -0.768(2) -01.369(1) -01.061(1) .10(1) H(24) -01.100(2) -01.314(1) -01.059(1) .10(1) H(25) -01.216(1) -01.161(1) -0.921(1) .10(1) H(261) -0.335(1) -0.403(1) -.030(1) .09(1) H(262) -0.425(1) -0.554(1) -.057(1) .09(1) H(263) -0.512(1) -0.434(1) -0.124(1) .09(1) H(1') -0.431(1) -01.155(1) -0.127(1) .14(2) H(2') -0.400(2) -01.317(1) -0.268(1) .14(2) H(4') -0.968(1) -01.201(1) -0.368(1) .14(2) H(61') -01.170(1) -01.077(1) -0.251(1) .08(1) H(62') -01.066(1) -0.943(1) -0.263(1) .08(1) H(71') -01.197(1) -0.880(1) -0.127(1) .08(1) H(72') -01.101(1) -01.029(1) -.091(1) .08(1) H(8') -0.887(1) -0.822(1) -0.116(1) .06(1) H(9') -0.759(1) -01.069(1) -.027(1) .06(1) H(111') -0.446(1) -01.025(1) -.016(1) .08(1) H(112') -0.526(1) -0.881(1) -.060(1) .08(1) H(121') -0.459(1) -0.827(1) .107(1) .08(1) H(122') -0.610(1) -0.937(1) .116(1) .08(1) H(14') -0.950(1) -0.908(1) .046(1) .06(1) H(151') -01.210(1) -0.752(1) .036(1) .08(1) H(152') -01.101(1) -0.653(1) -.014(1) .08(1) H(181') -0.657(1) -0.697(1) -.038(1) .10(1) H(182') -0.596(1) -0.604(1) .072(1) .10(1) H(183') -0.828(1) -0.586(1) .016(1) .10(1) H(19') -01.168(1) -0.831(1) .228(1) .14(2) H(201') -0.675(1) -0.811(1) .261(1) .08(1) H(202') -0.863(1) -0.878(1) .187(1) .08(1) H(22') -0.725(2) -0.647(1) .395(1) .14(2) H(23') -0.934(3) -0.542(1) .505(1) .14(2) H(24') -01.249(3) -0.594(2) .481(1) .14(2) H(25') -01.382(2) -0.730(2) .337(2) .14(2) H(261') -0.561(2) -01.526(1) -0.479(1) .10(1) H(262') -0.545(1) -01.525(1) -0.362(1) .10(1) H(263') -0.411(2) -01.428(1) -0.400(1) .10(1)