#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006338.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_2006338 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 938 _journal_page_last 940 _publ_section_title ; 3\b,4\b-Epoxy-5\b-androstan-17-one ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Andrade, L. C. R.' 'Paix\~ao, J. A.' 'de Almeida, M. J.' 'Tavares da Silva, E. J.' "S\'a e Melo, M. L." 'Campos Neves, A. S.' _chemical_formula_moiety 'C19 H28 O2' _chemical_formula_sum 'C19 H28 O2' _chemical_formula_structural 'C19 H28 O2' _chemical_formula_weight 228.42 _chemical_melting_point 136(1)_C _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.041(2) _cell_length_b 10.731(2) _cell_length_c 13.011(2) _cell_angle_alpha 90.00 _cell_angle_beta 106.49(2) _cell_angle_gamma 90.00 _cell_volume 1611.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.188 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0383 _refine_ls_wR_factor_obs .0872 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .2584(3) .6385(4) .8525(3) .0598(12) Uani d . 1 . C H1A .3126(3) .7025(4) .8456(3) .090 Uiso calc R 1 . H H1B .2082(3) .6208(4) .7813(3) .090 Uiso calc R 1 . H C2 .1852(3) .6886(4) .9211(3) .0650(12) Uani d . 1 . C H2A .1591(3) .7720(4) .8972(3) .097 Uiso calc R 1 . H H2B .1173(3) .6363(4) .9114(3) .097 Uiso calc R 1 . H C3 .2497(3) .6925(4) 1.0366(4) .0607(12) Uani d . 1 . C H3 .2023(3) .6987(4) 1.0865(4) .091 Uiso calc R 1 . H C4 .3596(3) .6271(3) 1.0767(3) .0540(11) Uani d . 1 . C H4 .3766(3) .5960(3) 1.1504(3) .081 Uiso calc R 1 . H C5 .4147(3) .5553(4) 1.0045(3) .0492(10) Uani d . 1 . C H5 .4719(3) .6106(4) .9876(3) .074 Uiso calc R 1 . H C6 .4803(3) .4423(3) 1.0627(3) .0534(11) Uani d . 1 . C H6A .5276(3) .4076(3) 1.0206(3) .080 Uiso calc R 1 . H H6B .5315(3) .4685(3) 1.1312(3) .080 Uiso calc R 1 . H C7 .3988(3) .3431(3) 1.0810(3) .0459(10) Uani d . 1 . C H7A .3569(3) .3752(3) 1.1290(3) .069 Uiso calc R 1 . H H7B .4434(3) .2715(3) 1.1152(3) .069 Uiso calc R 1 . H C8 .3121(3) .3020(3) .9759(3) .0394(9) Uani d . 1 . C H8 .3538(3) .2626(3) .9299(3) .059 Uiso calc R 1 . H C9 .2452(3) .4172(3) .9178(3) .0439(10) Uani d . 1 . C H9 .2072(3) .4536(3) .9681(3) .066 Uiso calc R 1 . H C10 .3262(3) .5203(3) .8972(3) .0448(10) Uani d . 1 . C C11 .1474(3) .3810(4) .8191(3) .0621(12) Uani d . 1 . C H11A .1808(3) .3491(4) .7646(3) .093 Uiso calc R 1 . H H11B .1032(3) .4550(4) .7904(3) .093 Uiso calc R 1 . H C12 .0653(3) .2828(4) .8420(3) .0673(13) Uani d . 1 . C H12A .0235(3) .3179(4) .8888(3) .101 Uiso calc R 1 . H H12B .0093(3) .2586(4) .7755(3) .101 Uiso calc R 1 . H C13 .1324(3) .1694(4) .8945(3) .0472(10) Uani d . 1 . C C14 .2241(3) .2103(3) .9965(3) .0417(9) Uani d . 1 . C H14 .1823(3) .2556(3) 1.0394(3) .063 Uiso calc R 1 . H C15 .2645(3) .0881(4) 1.0564(3) .0531(11) Uani d . 1 . C H15A .3151(3) .0417(4) 1.0241(3) .080 Uiso calc R 1 . H H15B .3041(3) .1029(4) 1.1314(3) .080 Uiso calc R 1 . H C16 .1493(3) .0205(4) 1.0427(4) .0645(12) Uani d . 1 . C H16A .1585(3) -.0685(4) 1.0350(4) .097 Uiso calc R 1 . H H16B .1204(3) .0350(4) 1.1040(4) .097 Uiso calc R 1 . H C17 .0674(4) .0744(4) .9420(3) .0611(12) Uani d . 1 . C C18 .1809(4) .0953(5) .8160(3) .0712(13) Uani d . 1 . C H18A .2332(19) .1470(9) .7913(17) .107 Uiso calc R 1 . H H18B .1184(4) .069(2) .7560(12) .107 Uiso calc R 1 . H H18C .222(2) .0234(14) .8517(7) .107 Uiso calc R 1 . H C19 .3899(4) .4779(4) .8173(3) .0663(12) Uani d . 1 . C H19A .4391(18) .4086(16) .8466(10) .099 Uiso calc R 1 . H H19B .4361(18) .5452(9) .8034(16) .099 Uiso calc R 1 . H H19C .3346(4) .453(2) .7516(8) .099 Uiso calc R 1 . H O3 .3562(2) .7624(3) 1.0653(2) .0761(9) Uani d . 1 . O O17 -.0337(3) .0469(3) .9074(3) .0852(10) Uani d . 1 . O C1' .2676(3) .7111(4) .5321(3) .0563(11) Uani d . 1 . C H1A' .3235(3) .6476(4) .5657(3) .084 Uiso calc R 1 . H H1B' .2208(3) .7288(4) .5800(3) .084 Uiso calc R 1 . H C2' .1898(3) .6600(4) .4276(4) .0597(12) Uani d . 1 . C H2A' .1655(3) .5765(4) .4399(4) .090 Uiso calc R 1 . H H2B' .1210(3) .7115(4) .4049(4) .090 Uiso calc R 1 . H C3' .2465(3) .6557(4) .3403(4) .0562(12) Uani d . 1 . C H3' .1949(3) .6481(4) .2673(4) .084 Uiso calc R 1 . H C4' .3565(3) .7216(3) .3518(3) .0517(11) Uani d . 1 . C H4' .3696(3) .7518(3) .2851(3) .078 Uiso calc R 1 . H C5' .4158(3) .7946(3) .4519(3) .0437(10) Uani d . 1 . C H5' .4749(3) .7396(3) .4970(3) .066 Uiso calc R 1 . H C6' .4794(3) .9061(4) .4233(3) .0508(10) Uani d . 1 . C H6A' .5262(3) .8790(4) .3779(3) .076 Uiso calc R 1 . H H6B' .5308(3) .9411(4) .4883(3) .076 Uiso calc R 1 . H C7' .3941(3) 1.0062(3) .3649(3) .0457(10) Uani d . 1 . C H7A' .4370(3) 1.0780(3) .3517(3) .069 Uiso calc R 1 . H H7B' .3488(3) .9740(3) .2962(3) .069 Uiso calc R 1 . H C8' .3134(3) 1.0464(3) .4290(3) .0396(9) Uani d . 1 . C H8' .3589(3) 1.0868(3) .4951(3) .059 Uiso calc R 1 . H C9' .2501(3) .9329(3) .4586(3) .0405(9) Uani d . 1 . C H9' .2067(3) .8957(3) .3902(3) .061 Uiso calc R 1 . H C10' .3332(3) .8302(3) .5184(3) .0411(10) Uani d . 1 . C C11' .1592(3) .9714(4) .5141(4) .0604(11) Uani d . 1 . C H11A' .1983(3) 1.0051(4) .5842(4) .091 Uiso calc R 1 . H H11B' .1168(3) .8979(4) .5247(4) .091 Uiso calc R 1 . H C12' .0721(3) 1.0692(4) .4508(4) .0642(12) Uani d . 1 . C H12A' .0245(3) 1.0324(4) .3849(4) .096 Uiso calc R 1 . H H12B' .0215(3) 1.0954(4) .4930(4) .096 Uiso calc R 1 . H C13' .1360(3) 1.1810(4) .4250(3) .0468(10) Uani d . 1 . C C14' .2219(3) 1.1376(3) .3667(3) .0407(10) Uani d . 1 . C H14' .1757(3) 1.0904(3) .3048(3) .061 Uiso calc R 1 . H C15' .2561(3) 1.2581(4) .3198(3) .0564(11) Uani d . 1 . C H15A' .3108(3) 1.3066(4) .3741(3) .085 Uiso calc R 1 . H H15B' .2891(3) 1.2407(4) .2614(3) .085 Uiso calc R 1 . H C16' .1394(4) 1.3246(4) .2798(3) .0625(12) Uani d . 1 . C H16A' .1489(4) 1.4138(4) .2910(3) .094 Uiso calc R 1 . H H16B' .1050(4) 1.3090(4) .2040(3) .094 Uiso calc R 1 . H C17' .0654(4) 1.2723(4) .3439(3) .0545(11) Uani d . 1 . C C18' .1918(3) 1.2583(4) .5265(3) .0710(13) Uani d . 1 . C H18A' .1329(5) 1.285(2) .5581(13) .107 Uiso calc R 1 . H H18B' .230(2) 1.3297(14) .5076(5) .107 Uiso calc R 1 . H H18C' .2474(18) 1.2080(9) .5770(10) .107 Uiso calc R 1 . H C19' .4029(3) .8727(4) .6309(3) .0664(13) Uani d . 1 . C H19A' .4455(19) .9467(15) .6253(3) .100 Uiso calc R 1 . H H19B' .4558(17) .8080(11) .6646(9) .100 Uiso calc R 1 . H H19C' .3509(4) .890(3) .6730(8) .100 Uiso calc R 1 . H O3' .3536(2) .5867(2) .3635(2) .0712(9) Uani d . 1 . O O17' -.0357(3) 1.2978(3) .3321(3) .0824(10) Uani d . 1 . O 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 C1 .076(3) .047(3) .059(3) .006(2) .024(2) .012(2) C2 .076(3) .048(3) .075(3) .015(2) .027(2) .010(2) C3 .077(3) .039(2) .071(3) .002(2) .030(2) .000(2) C4 .069(3) .040(2) .056(3) -.010(2) .022(2) -.006(2) C5 .050(2) .048(2) .052(3) -.008(2) .018(2) -.003(2) C6 .045(2) .055(2) .054(2) -.004(2) .004(2) -.005(2) C7 .046(2) .040(2) .047(2) .000(2) .006(2) .000(2) C8 .041(2) .040(2) .037(2) .004(2) .0095(15) -.005(2) C9 .049(2) .041(2) .039(2) .002(2) .008(2) .000(2) C10 .056(2) .050(2) .035(2) -.001(2) .022(2) .007(2) C11 .064(3) .056(3) .055(3) -.002(2) -.001(2) .008(2) C12 .057(2) .065(3) .063(3) -.004(2) -.010(2) .002(2) C13 .048(2) .048(2) .046(2) -.007(2) .015(2) -.013(2) C14 .044(2) .040(2) .041(2) .004(2) .011(2) -.005(2) C15 .061(2) .043(2) .056(3) -.001(2) .017(2) -.001(2) C16 .084(3) .041(2) .071(3) -.007(2) .026(2) -.003(2) C17 .058(3) .052(3) .074(3) -.007(2) .021(2) -.035(2) C18 .086(3) .074(3) .060(3) -.020(2) .029(2) -.027(2) C19 .088(3) .067(3) .051(3) .000(2) .032(2) .000(2) O3 .101(2) .042(2) .092(2) -.017(2) .038(2) -.009(2) O17 .069(2) .082(2) .104(3) -.020(2) .025(2) -.023(2) C1' .072(3) .048(3) .050(3) .007(2) .019(2) .014(2) C2' .073(3) .041(2) .063(3) -.008(2) .017(2) .003(2) C3' .065(3) .038(2) .059(3) .006(2) .007(2) -.001(2) C4' .063(2) .036(2) .055(3) .011(2) .015(2) .003(2) C5' .044(2) .044(2) .039(2) .005(2) .005(2) .005(2) C6' .043(2) .059(3) .052(2) .000(2) .016(2) -.001(2) C7' .051(2) .039(2) .052(2) -.002(2) .023(2) .001(2) C8' .043(2) .037(2) .041(2) -.002(2) .016(2) -.003(2) C9' .046(2) .041(2) .037(2) -.002(2) .015(2) -.001(2) C10' .050(2) .043(2) .031(2) -.003(2) .013(2) .007(2) C11' .069(3) .054(3) .070(3) -.002(2) .038(2) .009(2) C12' .057(2) .063(3) .082(3) .011(2) .035(2) .007(2) C13' .050(2) .048(2) .047(2) .005(2) .020(2) -.009(2) C14' .049(2) .038(2) .035(2) -.004(2) .011(2) -.002(2) C15' .067(3) .043(2) .063(3) .001(2) .024(2) .006(2) C16' .084(3) .041(2) .063(3) .009(2) .023(2) .003(2) C17' .057(3) .046(2) .060(3) .007(2) .015(2) -.014(2) C18' .086(3) .070(3) .055(3) .011(2) .017(2) -.015(2) C19' .080(3) .075(3) .038(2) .007(2) .007(2) .005(2) O3' .087(2) .042(2) .079(2) .0123(15) .015(2) -.0023(14) O17' .074(2) .086(2) .089(2) .034(2) .026(2) -.003(2) 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 C1 C2 . 1.519(6) yes C1 C10 . 1.530(5) no C1 H1A . .97 no C1 H1B . .97 no C2 C3 . 1.484(5) yes C2 H2A . .97 no C2 H2B . .97 no C3 O3 . 1.440(4) yes C3 C4 . 1.457(5) yes C3 H3 . .98 no C4 O3 . 1.459(4) yes C4 C5 . 1.507(5) yes C4 H4 . .98 no C5 C6 . 1.526(5) no C5 C10 . 1.543(5) yes C5 H5 . .98 no C6 C7 . 1.513(5) no C6 H6A . .97 no C6 H6B . .97 no C7 C8 . 1.532(4) no C7 H7A . .97 no C7 H7B . .97 no C8 C14 . 1.523(5) no C8 C9 . 1.550(4) no C8 H8 . .98 no C9 C11 . 1.526(5) no C9 C10 . 1.547(5) no C9 H9 . .98 no C10 C19 . 1.526(5) no C11 C12 . 1.531(6) no C11 H11A . .97 no C11 H11B . .97 no C12 C13 . 1.511(5) no C12 H12A . .97 no C12 H12B . .97 no C13 C17 . 1.519(6) yes C13 C14 . 1.530(4) yes C13 C18 . 1.535(6) no C14 C15 . 1.533(5) yes C14 H14 . .98 no C15 C16 . 1.530(5) yes C15 H15A . .97 no C15 H15B . .97 no C16 C17 . 1.513(6) yes C16 H16A . .97 no C16 H16B . .97 no C17 O17 . 1.209(4) yes C18 H18A . .96 no C18 H18B . .96 no C18 H18C . .96 no C19 H19A . .96 no C19 H19B . .96 no C19 H19C . .96 no C1' C2' . 1.518(5) no C1' C10' . 1.540(5) no C1' H1A' . .97 no C1' H1B' . .97 no C2' C3' . 1.482(6) no C2' H2A' . .97 no C2' H2B' . .97 no C3' O3' . 1.444(4) no C3' C4' . 1.471(5) no C3' H3' . .98 no C4' O3' . 1.457(4) no C4' C5' . 1.514(5) no C4' H4' . .98 no C5' C6' . 1.522(5) no C5' C10' . 1.540(5) no C5' H5' . .98 no C6' C7' . 1.531(5) no C6' H6A' . .97 no C6' H6B' . .97 no C7' C8' . 1.511(5) no C7' H7A' . .97 no C7' H7B' . .97 no C8' C14' . 1.523(4) no C8' C9' . 1.542(5) no C8' H8' . .98 no C9' C11' . 1.530(5) no C9' C10' . 1.542(5) no C9' H9' . .98 no C10' C19' . 1.535(5) no C11' C12' . 1.546(5) no C11' H11A' . .97 no C11' H11B' . .97 no C12' C13' . 1.514(6) no C12' H12A' . .97 no C12' H12B' . .97 no C13' C17' . 1.512(5) no C13' C14' . 1.519(5) no C13' C18' . 1.543(5) no C14' C15' . 1.536(5) no C14' H14' . .98 no C15' C16' . 1.529(5) no C15' H15A' . .97 no C15' H15B' . .97 no C16' C17' . 1.493(6) no C16' H16A' . .97 no C16' H16B' . .97 no C17' O17' . 1.213(4) no C18' H18A' . .96 no C18' H18B' . .96 no C18' H18C' . .96 no C19' H19A' . .96 no C19' H19B' . .96 no C19' H19C' . .96 no