data_2011894 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 495 _journal_page_last 496 _publ_section_title ; Two 9(10\\rightarrow5)-abeo-4,5-dihydroestrene-17(S)-hydroxy-3,10-diones ; loop_ _publ_author_name 'Pilati, Tullio' 'Casalone, Gianluigi' _chemical_formula_sum 'C18 H26 O3' _chemical_formula_weight 290.39 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 6.6278(5) _cell_length_b 11.1491(9) _cell_length_c 21.1609(19) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1563.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.234 _diffrn_ambient_temperature 293(2) 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 O19 .1626(4) .3088(2) -.02593(9) .0874(8) Uani d . 1 . . O O20 -.1972(3) .71231(16) .05072(8) .0640(6) Uani d . 1 . . O O21 -.0468(4) .3123(2) .35090(9) .0753(7) Uani d . 1 . . O C1 -.1000(5) .4460(2) -.04383(13) .0573(7) Uani d . 1 . . C C2 -.1275(6) .5806(3) -.03453(13) .0554(7) Uani d . 1 . . C C3 -.1371(4) .6152(2) .03377(11) .0453(6) Uani d . 1 . . C C4 -.0671(4) .5215(2) .08033(11) .0450(7) Uani d . 1 . . C C5 .1175(4) .4512(2) .05785(10) .0448(6) Uani d . 1 . . C C6 .3049(5) .5331(3) .05274(14) .0579(7) Uani d . 1 . . C C7 .3777(5) .5483(3) .12081(15) .0589(7) Uani d . 1 . . C C8 .3248(4) .4291(2) .15490(12) .0486(6) Uani d . 1 . . C C9 .1918(4) .3580(2) .10705(11) .0479(6) Uani d . 1 . . C C10 .0715(5) .3945(2) -.00610(12) .0539(7) Uani d . 1 . . C C11 .0315(5) .2734(2) .13390(13) .0556(8) Uani d . 1 . . C C12 -.0559(4) .3078(3) .19812(12) .0507(7) Uani d . 1 . . C C13 .1097(4) .3416(2) .24440(10) .0423(6) Uani d . 1 . . C C14 .2227(4) .4501(2) .21781(11) .0417(5) Uani d . 1 . . C C15 .3491(5) .4948(3) .27369(14) .0601(7) Uani d . 1 . . C C16 .2222(5) .4638(3) .33235(13) .0652(8) Uani d . 1 . . C C17 .0375(5) .3951(3) .30742(12) .0545(7) Uani d . 1 . . C C18 .2494(6) .2336(3) .25718(15) .0602(8) Uani d . 1 . . C H1A -.087(4) .421(2) -.0866(13) .057(7) Uiso d . 1 . . H H1B -.221(5) .402(3) -.0244(13) .064(8) Uiso d . 1 . . H H2A -.241(6) .615(3) -.0527(16) .100(13) Uiso d . 1 . . H H2B -.012(5) .621(3) -.0499(14) .072(10) Uiso d . 1 . . H H4A -.175(4) .465(2) .0845(11) .049(7) Uiso d . 1 . . H H4B -.036(4) .556(2) .1217(13) .057(7) Uiso d . 1 . . H H6A .275(5) .609(3) .0310(15) .088(11) Uiso d . 1 . . H H6B .399(6) .489(3) .0283(17) .104(13) Uiso d . 1 . . H H7A .298(4) .618(2) .1455(12) .064(8) Uiso d . 1 . . H H7B .521(5) .565(3) .1224(13) .063(8) Uiso d . 1 . . H H8 .452(4) .380(2) .1631(10) .047(7) Uiso d . 1 . . H H9 .270(5) .308(3) .0836(12) .069(9) Uiso d . 1 . . H H11A .100(5) .189(3) .1376(12) .075(9) Uiso d . 1 . . H H11B -.075(5) .263(2) .1058(12) .054(8) Uiso d . 1 . . H H12A -.131(5) .240(3) .2148(12) .060(8) Uiso d . 1 . . H H12B -.149(4) .378(2) .1954(11) .048(7) Uiso d . 1 . . H H14 .119(3) .5106(18) .2115(9) .031(5) Uiso d . 1 . . H H15A .403(5) .580(3) .2712(14) .082(9) Uiso d . 1 . . H H15B .475(4) .446(2) .2730(11) .057(7) Uiso d . 1 . . H H16A .178(5) .536(3) .3564(14) .085(10) Uiso d . 1 . . H H16B .302(4) .407(2) .3599(12) .068(8) Uiso d . 1 . . H H17 -.069(4) .451(2) .2980(10) .039(6) Uiso d . 1 . . H H18A .355(5) .252(2) .2880(13) .066(9) Uiso d . 1 . . H H18B .167(6) .172(3) .2744(17) .109(13) Uiso d . 1 . . H H18C .311(5) .207(3) .2181(13) .071(9) Uiso d . 1 . . H H21 .057(7) .272(3) .3698(16) .113(15) 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 O19 .121(2) .0855(15) .0552(11) .0414(16) .0129(13) -.0148(11) O20 .0903(15) .0489(10) .0529(10) .0220(11) -.0075(11) -.0006(9) O21 .0834(16) .0901(16) .0523(12) .0005(14) .0113(12) .0199(11) C1 .079(2) .0490(15) .0435(15) -.0022(17) .0000(15) -.0056(12) C2 .073(2) .0505(15) .0427(14) .0045(17) -.0024(15) -.0003(12) C3 .0518(15) .0415(13) .0426(12) .0013(13) .0007(12) .0028(11) C4 .0525(17) .0474(15) .0350(13) .0098(14) .0049(12) .0032(11) C5 .0523(14) .0445(13) .0376(11) .0100(14) .0092(11) .0031(11) C6 .0549(17) .0599(18) .0589(17) .0040(16) .0145(15) .0138(15) C7 .0437(15) .0634(18) .0696(18) -.0097(16) .0063(14) .0114(16) C8 .0370(13) .0518(15) .0569(14) .0077(12) .0036(12) .0113(12) C9 .0566(16) .0402(13) .0468(13) .0115(13) .0109(13) .0000(11) C10 .0702(18) .0484(14) .0431(14) .0047(16) .0134(14) .0019(12) C11 .076(2) .0397(15) .0513(15) -.0057(15) -.0082(16) .0014(12) C12 .0503(17) .0505(15) .0512(15) -.0128(15) -.0015(13) .0103(13) C13 .0451(14) .0399(12) .0419(12) .0035(12) .0003(11) .0045(10) C14 .0366(12) .0362(11) .0524(13) .0036(11) -.0044(11) .0081(11) C15 .0562(18) .0548(17) .0693(18) -.0057(15) -.0172(16) .0013(14) C16 .085(2) .0580(18) .0521(15) .0044(18) -.0140(16) -.0022(15) C17 .0605(17) .0577(16) .0454(14) .0103(16) .0046(13) .0076(13) C18 .074(2) .0475(16) .0595(17) .0137(16) -.0058(18) .0069(14) 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 O19 C10 . 1.206(3) NO O20 C3 . 1.208(3) NO O21 C17 . 1.418(3) NO O21 H21 . .91(4) NO C1 C10 . 1.503(4) NO C1 C2 . 1.525(4) NO C1 H1A . .95(3) NO C1 H1B . 1.03(3) NO C2 C3 . 1.497(4) NO C2 H2A . .93(4) NO C2 H2B . .94(3) NO C3 C4 . 1.509(3) NO C4 C5 . 1.530(3) NO C4 H4A . .95(3) NO C4 H4B . .98(3) NO C5 C10 . 1.524(3) NO C5 C6 . 1.546(4) NO C5 C9 . 1.551(3) NO C6 C7 . 1.528(4) NO C6 H6A . .98(3) NO C6 H6B . .95(4) NO C7 C8 . 1.552(4) NO C7 H7A . 1.08(3) NO C7 H7B . .97(3) NO C8 C14 . 1.511(3) NO C8 C9 . 1.559(4) NO C8 H8 . 1.02(2) NO C9 C11 . 1.530(4) NO C9 H9 . .91(3) NO C11 C12 . 1.526(4) NO C11 H11A . 1.05(3) NO C11 H11B . .93(3) NO C12 C13 . 1.518(3) NO C12 H12A . .97(3) NO C12 H12B . 1.00(3) NO C13 C14 . 1.530(3) NO C13 C17 . 1.537(3) NO C13 C18 . 1.543(4) NO C14 C15 . 1.533(4) NO C14 H14 . .97(2) NO C15 C16 . 1.539(5) NO C15 H15A . 1.01(3) NO C15 H15B . 1.00(3) NO C16 C17 . 1.537(4) NO C16 H16A . .99(3) NO C16 H16B . 1.01(3) NO C17 H17 . .97(2) NO C18 H18A . .98(3) NO C18 H18B . .95(4) NO C18 H18C . .97(3) NO