#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000433.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_2000433 loop_ _publ_author_name 'Maes, D.' 'Fiddelaers, P.' 'Wyns, L.' 'Lisgarten, J.' 'Lisgarten, D.' 'Palmer, R.' _publ_section_title ; Structure of (17\a)-androstano[3,4-c][1,2,5]oxadiazole-17-ol (HS963) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1954 _journal_page_last 1957 _journal_paper_doi 10.1107/S010827019200252X _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C19 H28 N2 O2' _chemical_formula_weight 316 _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 10.231(7) _cell_length_b 11.171(7) _cell_length_c 14.759(5) _cell_volume 1686.8(17) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_absorpt_coefficient_mu 0.557 _exptl_crystal_density_diffrn 1.24 _exptl_crystal_F_000 688 _cod_data_source_file he0046.cif _cod_data_source_block he0046a _cod_original_cell_volume 1687 _cod_database_code 2000433 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .1394(2) .1869(2) .26180(10) .0537(4) C(2) .2611(3) .1097(2) .27420(10) .0551(6) C(3) .2676(2) .0652(2) .36870(10) .0478(6) C(4) .1885(2) .1122(2) .44010(10) .0457(5) C(5) .0845(2) .2051(2) .42770(10) .0428(5) C(6) .0683(2) .2843(2) .51220(10) .0491(6) C(7) .1864(2) .3654(2) .52530(10) .0452(5) C(8) .2132(2) .44120(10) .44140(10) .0341(4) C(9) .2308(2) .36150(10) .35610(10) .0329(4) C(10) .1120(2) .2778(2) .33930(10) .0406(5) C(11) .2700(2) .4355(2) .27260(10) .0396(5) C(12) .3878(2) .5171(2) .28900(10) .0390(4) C(13) .36570(10) .59730(10) .37100(10) .0335(4) C(14) .3353(2) .51740(10) .45240(10) .0331(4) C(15) .3473(2) .6000(2) .53440(10) .0450(5) C(16) .4589(2) .6874(2) .50780(10) .0485(5) C(17) .4877(2) .66220(10) .40670(10) .0376(4) C(18) .2583(2) .6900(2) .35190(10) .0438(5) C(19) -.0120(2) .3484(2) .3138(2) .0562(7) N(1) .2183(2) .0593(2) .51640(10) .0578(6) N(2) .3450(2) -.0170(2) .40160(10) .0568(6) O(1) .52780(10) .76540(10) .35750(10) .0508(5) O(2) .3168(2) -.02220(10) .49490(10) .0637(6) H(1) .485(2) .823(2) .3621(14) .031(5) H(1A) .1503(2) .2365(2) .19940(10) .040(5) H(1B) .0563(2) .1277(2) .25640(10) .041(5) H(2) .3469(3) .1629(2) .26030(10) .086(11) H(21) .2578(3) .0346(2) .22820(10) .064(8) H(5) -.0087(2) .1609(2) .41960(10) .071(10) H(6) .0574(2) .2279(2) .57120(10) .061(8) H(61) -.0181(2) .3389(2) .50420(10) .048(7) H(7) .2712(2) .3108(2) .53900(10) .060(7) H(71) .1685(2) .4241(2) .58220(10) .075(9) H(8) .1291(2) .49840(10) .42350(10) .030(4) H(9) .3120(2) .32040(10) .36980(10) .048(6) H(11) .1878(2) .4902(2) .25310(10) .064(7) H(111) .2940(2) .3746(2) .21830(10) .068(8) H(12) .4022(2) .5727(2) .23000(10) .096(12) H(121) .4737(2) .4628(2) .30000(10) .097(13) H(14) .4033(2) .44450(10) .46190(10) .051(7) H(15) .2572(2) .6483(2) .54560(10) .190(14) H(151) .3723(2) .5502(2) .59460(10) .086(11) H(16) .5447(2) .6703(2) .54840(10) .092(12) H(161) .4284(2) .7792(2) .51700(10) .116(14) H(18) .2350(2) .7470(2) .40880(10) .108(8) H(181) .1710(2) .6444(2) .32950(10) .108(8) H(182) .2967(2) .7438(2) .40880(10) .297(8) H(19) -.0341(2) .4206(2) .3600(2) .064(4) H(191) -.0938(2) .2875(2) .3109(2) .064(4) H(192) .0064(2) .3844(2) .2471(2) .064(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(1) C(2) C(3) 109.50(10) C(3) C(4) C(5) 124.5(2) C(10) C(1) C(2) 115.3(2) C(3) N(2) O(2) 105.6(2) O(2) N(1) C(4) 105.4(2) C(4) C(3) N(2) 109.1(2) C(10) C(5) C(6) 113.50(10) C(5) C(6) C(7) 111.10(10) C(7) C(8) C(9) 111.20(10) C(9) C(10) C(5) 108.70(10) C(19) C(10) C(1) 107.6(2) C(1) C(10) C(5) 107.90(10) C(8) C(14) C(13) 114.20(10) C(14) C(13) C(12) 108.10(10) C(12) C(11) C(9) 113.60(10) C(11) C(9) C(8) 111.90(10) C(8) C(14) C(15) 119.30(10) C(15) C(16) C(17) 105.60(10) C(17) C(13) C(14) 999.0(10) C(13) C(14) C(15) 104.60(10) C(16) C(17) O(1) 113.60(10) C(17) C(13) C(18) 109.00(10) C(2) C(3) C(4) 123.1(2) C(4) C(5) C(10) 109.50(10) C(2) C(3) N(2) 127.8(2) N(2) O(2) N(1) 110.2(2) N(1) C(4) C(3) 109.7(2) N(1) C(4) C(5) 125.7(2) C(4) C(5) C(6) 112.0(2) C(6) C(7) C(8) 111.7(2) C(8) C(9) C(10) 112.60(10) C(9) C(10) C(19) 112.00(10) C(19) C(10) C(5) 108.7(2) C(9) C(8) C(14) 108.20(10) C(7) C(8) C(14) 111.80(10) C(13) C(12) C(11) 111.00(10) C(11) C(9) C(10) 113.60(10) C(9) C(10) C(1) 111.70(10) C(14) C(15) C(16) 103.90(10) C(16) C(17) C(13) 105.20(10) C(17) C(13) C(12) 115.40(10) C(18) C(13) C(14) 113.10(10) O(1) C(17) C(13) 116.20(10) C(18) C(13) C(12) 110.90(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.526(3) C(3) C(4) 1.429(3) C(5) C(6) 1.538(3) C(7) C(8) 1.526(2) C(9) C(10) 1.554(2) C(10) C(5) 1.562(2) C(11) C(12) 1.529(2) C(13) C(14) 1.529(2) C(14) C(15) 1.527(2) C(16) C(17) 1.548(2) C(13) C(18) 1.535(2) C(17) O(1) 1.423(2) N(2) O(2) 1.407(3) N(1) C(4) 1.308(3) C(2) C(3) 1.481(3) C(4) C(5) 1.498(3) C(6) C(7) 1.522(3) C(8) C(9) 1.551(2) C(10) C(1) 1.554(3) C(9) C(11) 1.537(2) C(12) C(13) 1.523(2) C(8) C(14) 1.520(2) C(15) C(16) 1.553(3) C(17) C(13) 1.536(2) C(10) C(19) 1.541(3) C(3) N(2) 1.306(3) O(2) N(1) 1.395(3)