#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008952.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_2008952 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _publ_section_title ; Estradiol methanol hemisolvate ; loop_ _publ_author_name 'Parrish, Damon A.' 'Pinkerton, A. Alan' _chemical_formula_moiety 'C18 H24 O2, 0.5C H4 O' _chemical_formula_sum 'C18.5 H26 O2.5' _[local]_cod_chemical_formula_sum_orig 'C18.50 H26 O2.50' _chemical_formula_iupac 'C18 H24 O2, 0.5C H4 O' _chemical_formula_weight 288.39 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.29890(10) _cell_length_b 9.28590(10) _cell_length_c 12.40170(10) _cell_angle_alpha 89.4709(3) _cell_angle_beta 87.8567(2) _cell_angle_gamma 70.7680(3) _cell_volume 793.080(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0(10) _exptl_crystal_density_diffrn 1.208 _diffrn_ambient_temperature 100.0(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 C8B 0.04166(6) 0.24672(5) 0.66125(3) 0.01395(5) Uani d . 1 . . C C9B 0.24572(6) 0.13501(5) 0.63045(3) 0.01482(5) Uani d . 1 . . C C10B 0.29189(6) 0.14068(5) 0.50968(3) 0.01526(6) Uani d . 1 . . C C14B 0.00026(6) 0.22961(5) 0.78128(3) 0.01525(6) Uani d . 1 . . C C5B 0.14195(6) 0.19058(5) 0.43571(3) 0.01462(5) Uani d . 1 . . C C13B 0.15031(7) 0.26042(5) 0.85392(3) 0.01474(5) Uani d . 1 . . C C4B 0.18627(7) 0.18998(5) 0.32479(3) 0.01608(6) Uani d . 1 . . C C7B -0.10627(7) 0.21365(7) 0.59004(4) 0.01825(7) Uani d . 1 . . C C12B 0.35097(7) 0.14616(6) 0.82397(4) 0.01865(7) Uani d . 1 . . C O1B 0.42578(7) 0.14065(6) 0.17733(3) 0.02324(7) Uani d . 1 . . O C1B 0.48384(7) 0.09030(7) 0.46772(4) 0.02074(8) Uani d . 1 . . C C3B 0.37842(7) 0.14070(6) 0.28541(4) 0.01753(6) Uani d . 1 . . C O2B 0.13758(7) 0.29192(5) 1.05583(3) 0.02172(7) Uani d . 1 . . O C11B 0.40242(7) 0.15571(7) 0.70301(4) 0.02056(8) Uani d . 1 . . C C6B -0.07016(7) 0.24990(7) 0.47238(4) 0.01910(7) Uani d . 1 . . C C17B 0.06340(8) 0.23698(6) 0.96541(4) 0.01764(6) Uani d . 1 . . C C2B 0.52846(8) 0.08974(7) 0.35736(4) 0.02229(9) Uani d . 1 . . C C18B 0.15539(11) 0.42399(6) 0.84564(4) 0.02330(9) Uani d . 1 . . C C15B -0.19608(8) 0.32562(9) 0.83307(5) 0.02588(11) Uani d . 1 . . C C16B -0.15908(9) 0.31328(9) 0.95567(4) 0.02580(10) Uani d . 1 . . C C10A 0.09402(6) 0.73660(5) 0.64247(3) 0.01371(5) Uani d . 1 . . C C9A 0.10870(6) 0.67359(5) 0.52823(3) 0.01395(5) Uani d . 1 . . C C8A 0.30044(6) 0.66872(5) 0.46833(3) 0.01421(5) Uani d . 1 . . C O1A 0.06268(6) 0.85651(5) 0.96969(3) 0.01943(6) Uani d . 1 . . O C5A 0.26187(6) 0.72632(5) 0.69859(3) 0.01410(5) Uani d . 1 . . C C4A 0.24640(7) 0.76733(5) 0.80775(3) 0.01567(6) Uani d . 1 . . C C3A 0.06640(7) 0.82216(5) 0.86205(3) 0.01544(6) Uani d . 1 . . C C14A 0.31055(6) 0.58769(5) 0.36084(3) 0.01553(6) Uani d . 1 . . C C13A 0.13926(7) 0.66714(5) 0.28826(3) 0.01478(5) Uani d . 1 . . C C1A -0.08589(6) 0.79587(6) 0.69813(4) 0.01676(6) Uani d . 1 . . C O2A 0.08601(7) 0.59357(5) 0.09879(3) 0.02049(6) Uani d . 1 . . O C11A -0.06816(7) 0.75182(6) 0.45963(4) 0.01800(7) Uani d . 1 . . C C6A 0.46088(7) 0.67702(6) 0.64264(4) 0.01817(7) Uani d . 1 . . C C2A -0.10222(7) 0.84035(6) 0.80615(4) 0.01758(6) Uani d . 1 . . C C7A 0.47122(7) 0.58731(6) 0.53864(4) 0.01841(7) Uani d . 1 . . C C12A -0.05088(7) 0.67541(6) 0.34826(4) 0.01808(7) Uani d . 1 . . C C17A 0.19830(8) 0.55378(6) 0.19324(4) 0.01713(6) Uani d . 1 . . C C18A 0.13279(9) 0.82719(6) 0.25135(4) 0.02006(7) Uani d . 1 . . C C16A 0.41795(9) 0.52517(7) 0.17383(4) 0.02283(9) Uani d . 1 . . C C15A 0.49109(8) 0.55705(8) 0.28445(4) 0.02301(9) Uani d . 1 . . C O3 0.69894(8) 0.93820(6) 0.04874(5) 0.02844(9) Uani d . 1 . . O C19 0.62122(11) 0.81599(10) 0.05404(6) 0.02970(12) Uani d . 1 . . C H6B 0.5693(18) 0.6202(15) 0.6949(10) 0.028(3) Uiso d . 1 . . H H7C -0.0930(18) 0.1039(15) 0.5991(10) 0.028(3) Uiso d . 1 . . H H14A 0.2986(16) 0.4893(13) 0.3804(9) 0.019(2) Uiso d . 1 . . H H9A 0.1141(17) 0.5672(14) 0.5359(10) 0.022(2) Uiso d . 1 . . H H12B -0.1587(17) 0.7354(14) 0.3082(10) 0.023(2) Uiso d . 1 . . H H9B 0.2369(17) 0.0322(14) 0.6463(10) 0.023(3) Uiso d . 1 . . H H6D -0.1425(17) 0.2050(13) 0.4242(9) 0.023(2) Uiso d . 1 . . H H12A -0.0580(19) 0.5702(15) 0.3574(11) 0.032(3) Uiso d . 1 . . H H6C -0.1148(17) 0.3554(14) 0.4643(10) 0.025(3) Uiso d . 1 . . H H1B 0.5938(16) 0.0552(13) 0.5154(9) 0.019(2) Uiso d . 1 . . H H15C -0.232(2) 0.4323(17) 0.8090(12) 0.039(3) Uiso d . 1 . . H H16C -0.2300(19) 0.2479(15) 0.9953(11) 0.034(3) Uiso d . 1 . . H H8B 0.0410(17) 0.3459(14) 0.6474(10) 0.024(3) Uiso d . 1 . . H H7A 0.4607(18) 0.4882(14) 0.5553(10) 0.027(3) Uiso d . 1 . . H H15A 0.5380(19) 0.6515(15) 0.2809(11) 0.031(3) Uiso d . 1 . . H H18A 0.1114(16) 0.8976(13) 0.3106(9) 0.021(2) Uiso d . 1 . . H H12C 0.454(2) 0.1584(16) 0.8663(11) 0.035(3) Uiso d . 1 . . H H4A 0.3654(18) 0.7612(15) 0.8459(11) 0.028(3) Uiso d . 1 . . H H6A 0.4926(15) 0.7720(12) 0.6245(8) 0.015(2) Uiso d . 1 . . H H17A 0.1767(18) 0.4612(15) 0.2197(10) 0.027(3) Uiso d . 1 . . H H2A -0.2254(18) 0.8820(14) 0.8430(10) 0.027(3) Uiso d . 1 . . H H7B 0.5966(19) 0.5782(16) 0.5031(11) 0.033(3) Uiso d . 1 . . H H2B 0.6598(18) 0.0547(15) 0.3302(10) 0.030(3) Uiso d . 1 . . H H11A -0.1891(16) 0.7513(12) 0.4988(9) 0.018(2) Uiso d . 1 . . H H18E 0.259(2) 0.4318(16) 0.8938(11) 0.037(3) Uiso d . 1 . . H H14B 0.0169(17) 0.1226(13) 0.7947(9) 0.022(2) Uiso d . 1 . . H H7D -0.2370(18) 0.2684(15) 0.6129(10) 0.029(3) Uiso d . 1 . . H H11D 0.526(2) 0.075(2) 0.6924(14) 0.054(4) Uiso d . 1 . . H H19A 0.687(2) 0.743(2) 0.0035(14) 0.051(4) Uiso d . 1 . . H H17B 0.0912(17) 0.1315(14) 0.9794(10) 0.025(3) Uiso d . 1 . . H H1A -0.2055(17) 0.8054(13) 0.6662(9) 0.022(2) Uiso d . 1 . . H H11C 0.421(2) 0.2535(16) 0.6864(11) 0.035(3) Uiso d . 1 . . H H16A 0.4394(19) 0.5964(15) 0.1177(11) 0.033(3) Uiso d . 1 . . H H18D 0.187(2) 0.4475(16) 0.7757(11) 0.035(3) Uiso d . 1 . . H H15B 0.593(2) 0.4723(17) 0.3132(12) 0.037(3) Uiso d . 1 . . H H2BB 0.1091(18) 0.3812(15) 1.0551(10) 0.028(3) Uiso d . 1 . . H H11B -0.0798(17) 0.8673(14) 0.4505(10) 0.026(3) Uiso d . 1 . . H H4B 0.0825(16) 0.2245(13) 0.2763(9) 0.021(2) Uiso d . 1 . . H H18F 0.041(2) 0.4905(17) 0.8697(12) 0.038(3) Uiso d . 1 . . H H18B 0.0287(19) 0.8696(15) 0.2062(11) 0.033(3) Uiso d . 1 . . H H16B 0.484(2) 0.4195(16) 0.1444(12) 0.040(4) Uiso d . 1 . . H H1AA -0.0502(19) 0.8929(14) 0.9891(11) 0.028(3) Uiso d . 1 . . H H18C 0.244(2) 0.8303(17) 0.2122(11) 0.036(3) Uiso d . 1 . . H H16D -0.205(2) 0.4159(16) 0.9901(12) 0.037(3) Uiso d . 1 . . H H8A 0.3037(16) 0.7706(14) 0.4554(9) 0.020(2) Uiso d . 1 . . H H12D 0.3513(17) 0.0453(14) 0.8402(10) 0.024(3) Uiso d . 1 . . H H15D -0.302(2) 0.2851(17) 0.8115(12) 0.043(4) Uiso d . 1 . . H H1BB 0.3353(18) 0.1882(15) 0.1414(10) 0.029(3) Uiso d . 1 . . H H19B 0.494(2) 0.8555(19) 0.0388(13) 0.046(4) Uiso d . 1 . . H H2AA 0.111(2) 0.6650(17) 0.0690(12) 0.037(3) Uiso d . 1 . . H H19C 0.630(3) 0.773(2) 0.1252(15) 0.059(5) Uiso d . 1 . . H H3AA 0.650(2) 0.9987(19) 0.0859(13) 0.047(4) Uiso d . 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 C8B 0.01313(12) 0.01481(13) 0.01331(11) -0.00376(10) -0.00104(9) 0.00126(10) C9B 0.01345(13) 0.01578(14) 0.01356(12) -0.00238(11) -0.00233(10) 0.00020(10) C10B 0.01319(13) 0.01694(15) 0.01367(12) -0.00220(11) -0.00125(10) -0.00097(10) C14B 0.01557(14) 0.01739(15) 0.01330(12) -0.00613(12) -0.00066(10) 0.00105(10) C5B 0.01371(13) 0.01573(14) 0.01359(11) -0.00362(11) -0.00156(10) -0.00016(10) C13B 0.01835(15) 0.01336(13) 0.01321(11) -0.00608(11) -0.00170(10) 0.00085(9) C4B 0.01598(14) 0.01747(15) 0.01355(12) -0.00373(12) -0.00122(10) -0.00109(10) C7B 0.01435(14) 0.0265(2) 0.01506(13) -0.00824(14) -0.00206(11) 0.00231(13) C12B 0.01681(15) 0.02285(18) 0.01479(13) -0.00417(13) -0.00387(11) 0.00035(12) O1B 0.02171(16) 0.02867(19) 0.01403(11) -0.00134(13) 0.00218(10) -0.00291(11) C1B 0.01339(14) 0.0279(2) 0.01614(14) -0.00027(14) -0.00094(11) -0.00188(14) C3B 0.01721(15) 0.01854(16) 0.01415(12) -0.00234(12) 0.00089(11) -0.00282(11) O2B 0.03252(19) 0.01869(14) 0.01380(11) -0.00782(13) -0.00464(11) -0.00037(10) C11B 0.01424(15) 0.0313(2) 0.01502(14) -0.00578(15) -0.00275(11) -0.00036(14) C6B 0.01342(14) 0.0279(2) 0.01458(13) -0.00487(14) -0.00189(11) 0.00244(13) C17B 0.02332(18) 0.01692(15) 0.01329(12) -0.00744(14) -0.00096(12) 0.00041(11) C2B 0.01514(16) 0.0301(2) 0.01673(15) -0.00084(15) 0.00086(12) -0.00334(15) C18B 0.0382(3) 0.01660(17) 0.01854(16) -0.01353(18) -0.00270(17) 0.00138(13) C15B 0.01710(17) 0.0398(3) 0.01654(16) -0.00387(19) 0.00130(13) 0.00009(17) C16B 0.0224(2) 0.0369(3) 0.01579(15) -0.0069(2) 0.00257(14) -0.00101(17) C10A 0.01284(12) 0.01589(14) 0.01260(11) -0.00500(10) -0.00030(9) 0.00047(10) C9A 0.01283(12) 0.01648(14) 0.01296(11) -0.00543(11) -0.00026(9) -0.00025(10) C8A 0.01229(12) 0.01590(14) 0.01399(11) -0.00406(10) 0.00001(9) -0.00091(10) O1A 0.02463(16) 0.02130(15) 0.01294(10) -0.00843(12) 0.00063(10) -0.00197(9) C5A 0.01321(12) 0.01521(14) 0.01372(11) -0.00439(10) -0.00130(10) 0.00067(10) C4A 0.01717(15) 0.01663(14) 0.01392(12) -0.00639(12) -0.00184(11) 0.00028(10) C3A 0.01904(15) 0.01498(14) 0.01295(11) -0.00655(12) -0.00004(10) 0.00013(10) C14A 0.01476(14) 0.01672(15) 0.01436(12) -0.00429(11) 0.00091(10) -0.00174(10) C13A 0.01691(14) 0.01490(13) 0.01293(11) -0.00582(11) 0.00029(10) -0.00138(10) C1A 0.01347(13) 0.02235(18) 0.01430(12) -0.00577(12) 0.00063(10) -0.00061(12) O2A 0.02951(18) 0.01909(14) 0.01382(10) -0.00906(13) -0.00277(11) -0.00071(9) C11A 0.01280(13) 0.0256(2) 0.01433(13) -0.00458(13) -0.00064(10) -0.00235(12) C6A 0.01215(13) 0.02405(19) 0.01704(14) -0.00406(12) -0.00193(11) -0.00112(13) C2A 0.01659(15) 0.02150(18) 0.01430(13) -0.00601(13) 0.00169(11) -0.00084(12) C7A 0.01302(13) 0.02073(17) 0.01823(15) -0.00103(12) -0.00123(11) -0.00219(13) C12A 0.01590(15) 0.0249(2) 0.01474(13) -0.00837(14) -0.00090(11) -0.00196(12) C17A 0.02186(17) 0.01617(15) 0.01372(12) -0.00675(13) -0.00003(12) -0.00202(11) C18A 0.0285(2) 0.01600(15) 0.01633(14) -0.00816(15) -0.00054(14) -0.00014(12) C16A 0.0228(2) 0.0273(2) 0.01759(16) -0.00752(17) 0.00495(14) -0.00646(15) C15A 0.01677(17) 0.0317(3) 0.01876(17) -0.00584(16) 0.00357(13) -0.00579(16) O3 0.0283(2) 0.0267(2) 0.02850(19) -0.00794(16) 0.01260(16) -0.00697(15) C19 0.0289(3) 0.0341(3) 0.0276(2) -0.0130(2) 0.0040(2) 0.0010(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 C8B C14B . 1.5251(6) y C8B C7B . 1.5280(6) y C8B C9B . 1.5451(6) y C8B H8B . 0.934(12) y C9B C10B . 1.5271(6) y C9B C11B . 1.5426(6) y C9B H9B . 0.995(12) y C10B C1B . 1.4038(6) y C10B C5B . 1.4097(6) y C14B C15B . 1.5366(7) y C14B C13B . 1.5421(6) y C14B H14B . 0.974(12) y C5B C4B . 1.4010(6) y C5B C6B . 1.5157(6) y C13B C12B . 1.5335(7) y C13B C18B . 1.5339(7) y C13B C17B . 1.5431(6) y C4B C3B . 1.3946(7) y C4B H4B . 0.953(11) y C7B C6B . 1.5273(7) y C7B H7C . 0.998(13) y C7B H7D . 0.955(13) y C12B C11B . 1.5415(7) y C12B H12C . 0.968(14) y C12B H12D . 0.955(12) y O1B C3B . 1.3716(6) y O1B H1BB . 0.810(13) y C1B C2B . 1.3946(7) y C1B H1B . 0.979(11) y C3B C2B . 1.3940(7) y O2B C17B . 1.4314(6) y O2B H2BB . 0.785(13) y C11B H11D . 0.965(17) y C11B H11C . 0.979(14) y C6B H6D . 0.991(12) y C6B H6C . 0.930(12) y C17B C16B . 1.5520(8) y C17B H17B . 0.948(12) y C2B H2B . 0.954(13) y C18B H18E . 1.005(14) y C18B H18D . 0.933(14) y C18B H18F . 0.900(14) y C15B C16B . 1.5507(8) y C15B H15C . 0.984(15) y C15B H15D . 1.013(16) y C16B H16C . 1.030(14) y C16B H16D . 0.995(14) y C10A C1A . 1.4024(6) y C10A C5A . 1.4071(6) y C10A C9A . 1.5244(6) y C9A C11A . 1.5397(6) y C9A C8A . 1.5471(6) y C9A H9A . 0.980(12) y C8A C14A . 1.5243(6) y C8A C7A . 1.5277(6) y C8A H8A . 0.966(12) y O1A C3A . 1.3726(5) y O1A H1AA . 0.809(13) y C5A C4A . 1.4000(6) y C5A C6A . 1.5144(6) y C4A C3A . 1.3922(6) y C4A H4A . 0.990(13) y C3A C2A . 1.3959(7) y C14A C15A . 1.5425(7) y C14A C13A . 1.5432(6) y C14A H14A . 0.974(12) y C13A C12A . 1.5295(6) y C13A C18A . 1.5374(7) y C13A C17A . 1.5390(6) y C1A C2A . 1.3948(6) y C1A H1A . 0.950(12) y O2A C17A . 1.4300(6) y O2A H2AA . 0.823(15) y C11A C12A . 1.5405(7) y C11A H11A . 0.993(11) y C11A H11B . 1.053(13) y C6A C7A . 1.5278(7) y C6A H6B . 1.040(13) y C6A H6A . 1.004(11) y C2A H2A . 0.954(12) y C7A H7A . 0.968(13) y C7A H7B . 0.979(14) y C12A H12B . 0.955(12) y C12A H12A . 1.000(14) y C17A C16A . 1.5461(8) y C17A H17A . 0.976(13) y C18A H18A . 0.961(11) y C18A H18B . 0.936(13) y C18A H18C . 0.937(14) y C16A C15A . 1.5560(8) y C16A H16A . 0.999(14) y C16A H16B . 1.005(14) y C15A H15A . 1.041(14) y C15A H15B . 0.963(15) y O3 C19 . 1.4261(10) y O3 H3AA . 0.719(16) y C19 H19A . 0.922(17) y C19 H19B . 0.904(16) y C19 H19C . 0.962(19) y _cod_database_code 2008952