#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012604.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_2012604
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o172
_journal_page_last  o173
_publ_section_title
;
D-Secoestrone derivatives. VI.
3-Methoxy-17\a-hydroxy-17\b-benzylestra-1,3,5(10)-trien-16-one
;
loop_
_publ_author_name
  "Stankovi\'c, Slobodanka"
  "Lazar, Du\<san"
  "Medi\'c-Mija\<cevi\'c, Ljubica"
  "Penov-Ga\<si, Katarina"
  "Saka\<c, Marija"
  "Andri\'c, Silvana"
  "Milenko, Bruvo"
_chemical_formula_moiety  'C26 H30 O3'
_chemical_formula_sum  'C26 H30 O3'
_chemical_formula_weight  390.50
_chemical_melting_point  '385-387'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  36.426(9)
_cell_length_b  9.1410(10)
_cell_length_c  6.281(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2091.4(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.240
_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
  O1  .58133(7)  .4418(3)  .5603(5)  .0639(8) Uani d . 1 . . O
  O2  .30069(6)  .5030(3)  .5287(4)  .0432(6) Uani d . 1 . . O
  HO2  .2782  .5023  .5308  .065 Uiso calc R 1 . . H
  C1  .48718(9)  .5473(4)  .7025(6)  .0498(9) Uani d . 1 . . C
  H1  .4746  .6048  .8006  .060 Uiso calc R 1 . . H
  C2  .52519(9)  .5416(4)  .7138(6)  .0509(9) Uani d . 1 . . C
  H2  .5379  .5958  .8153  .061 Uiso calc R 1 . . H
  C3  .54382(9)  .4539(4)  .5709(6)  .0474(8) Uani d . 1 . . C
  C4  .52460(9)  .3744(4)  .4213(6)  .0471(8) Uani d . 1 . . C
  H4  .5374  .3153  .3263  .056 Uiso calc R 1 . . H
  C5  .48654(9)  .3804(4)  .4091(6)  .0436(8) Uani d . 1 . . C
  C6  .46726(9)  .2895(4)  .2410(6)  .0546(10) Uani d . 1 . . C
  H61  .4772  .1912  .2436  .066 Uiso calc R 1 . . H
  H62  .4725  .3310  .1020  .066 Uiso calc R 1 . . H
  C7  .42590(9)  .2811(4)  .2702(7)  .0498(9) Uani d . 1 . . C
  H71  .4201  .2143  .3854  .060 Uiso calc R 1 . . H
  H72  .4146  .2441  .1411  .060 Uiso calc R 1 . . H
  C8  .41064(8)  .4326(3)  .3208(5)  .0376(7) Uani d . 1 . . C
  H8  .4197  .5012  .2131  .045 Uiso calc R 1 . . H
  C9  .42534(9)  .4814(4)  .5396(5)  .0380(7) Uani d . 1 . . C
  H9  .4155  .4129  .6453  .046 Uiso calc R 1 . . H
  C10  .46702(9)  .4704(4)  .5501(5)  .0401(7) Uani d . 1 . . C
  C11  .41115(9)  .6352(4)  .6001(6)  .0435(8) Uani d . 1 . . C
  H111  .4186  .6573  .7448  .052 Uiso calc R 1 . . H
  H112  .4224  .7070  .5070  .052 Uiso calc R 1 . . H
  C12  .36936(9)  .6487(4)  .5834(5)  .0404(7) Uani d . 1 . . C
  H121  .3580  .5888  .6927  .048 Uiso calc R 1 . . H
  H122  .3623  .7495  .6087  .048 Uiso calc R 1 . . H
  C13  .35526(8)  .6011(3)  .3661(5)  .0320(6) Uani d . 1 . . C
  C14  .36903(8)  .4423(3)  .3255(5)  .0349(6) Uani d . 1 . . C
  H13  .3608  .3834  .4469  .042 Uiso calc R 1 . . H
  C15  .34640(9)  .3926(4)  .1328(5)  .0436(8) Uani d . 1 . . C
  H151  .3583  .4199  .0007  .052 Uiso calc R 1 . . H
  H152  .3428  .2875  .1345  .052 Uiso calc R 1 . . H
  C16  .31025(8)  .4725(4)  .1589(5)  .0387(7) Uani d . 1 . . C
  C17  .31324(8)  .5835(3)  .3442(5)  .0333(6) Uani d . 1 . . C
  C18  .36850(9)  .7067(4)  .1916(6)  .0437(8) Uani d . 1 . . C
  H181  .3946  .7188  .2022  .066 Uiso calc R 1 . . H
  H182  .3567  .7999  .2095  .066 Uiso calc R 1 . . H
  H183  .3624  .6675  .0543  .066 Uiso calc R 1 . . H
  C19  .28993(8)  .7185(3)  .3048(5)  .0378(7) Uani d . 1 . . C
  H191  .2644  .6883  .3022  .045 Uiso calc R 1 . . H
  H192  .2958  .7554  .1641  .045 Uiso calc R 1 . . H
  C20  .29345(9)  .8438(3)  .4608(5)  .0362(7) Uani d . 1 . . C
  C21  .30859(9)  .9771(4)  .3986(6)  .0433(8) Uani d . 1 . . C
  H21  .3179  .9871  .2615  .052 Uiso calc R 1 . . H
  C22  .31012(10) 1.0955(4)  .5369(7)  .0537(9) Uani d . 1 . . C
  H22  .3204 1.1833  .4920  .064 Uiso calc R 1 . . H
  C23  .29634(9) 1.0831(4)  .7417(7)  .0514(9) Uani d . 1 . . C
  H23  .2971 1.1622  .8346  .062 Uiso calc R 1 . . H
  C24  .28144(9)  .9514(4)  .8054(6)  .0458(8) Uani d . 1 . . C
  H24  .2722  .9420  .9428  .055 Uiso calc R 1 . . H
  C25  .28001(9)  .8331(4)  .6687(6)  .0403(7) Uani d . 1 . . C
  H25  .2700  .7453  .7156  .048 Uiso calc R 1 . . H
  C26  .60245(10)  .5170(5)  .7132(8)  .0676(12) Uani d . 1 . . C
  H261  .6280  .4984  .6886  .101 Uiso calc R 1 . . H
  H262  .5959  .4838  .8531  .101 Uiso calc R 1 . . H
  H263  .5978  .6201  .7022  .101 Uiso calc R 1 . . H
  O3  .28249(6)  .4515(3)  .0552(5)  .0579(7) 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
  O1  .0421(12)  .0639(16)  .086(2)  .0100(12)  -.0096(15)  -.0129(18)
  O2  .0432(12)  .0461(13)  .0403(12)  -.0033(11)  .0120(11)  .0142(12)
  C1  .0457(17)  .061(2)  .0424(17)  .0036(16)  -.0030(16)  -.0186(19)
  C2  .0495(19)  .054(2)  .0489(19)  .0033(16)  -.0065(17)  -.0102(19)
  C3  .0414(16)  .0443(17)  .056(2)  .0067(15)  -.0051(17)  .0001(19)
  C4  .0502(19)  .0439(18)  .0470(19)  .0124(15)  .0003(16)  -.0100(18)
  C5  .0479(17)  .0367(15)  .0461(18)  .0050(14)  -.0008(16)  -.0051(16)
  C6  .053(2)  .059(2)  .052(2)  .0113(18)  -.0046(18)  -.022(2)
  C7  .0498(19)  .0421(17)  .058(2)  .0047(15)  -.0077(18)  -.0174(19)
  C8  .0435(16)  .0355(15)  .0340(15)  .0030(13)  -.0011(14)  -.0088(15)
  C9  .0447(17)  .0398(16)  .0295(14)  .0022(13)  .0025(14)  -.0052(15)
  C10  .0401(15)  .0442(16)  .0358(15)  .0017(14)  .0005(14)  -.0025(16)
  C11  .0438(17)  .0490(19)  .0378(17)  .0027(14)  -.0013(15)  -.0194(17)
  C12  .0465(17)  .0456(17)  .0292(15)  .0003(15)  -.0005(14)  -.0079(15)
  C13  .0388(15)  .0327(14)  .0246(13)  -.0064(12)  .0036(13)  -.0037(13)
  C14  .0435(15)  .0333(14)  .0280(14)  -.0025(13)  -.0010(14)  -.0002(14)
  C15  .0491(17)  .0423(17)  .0394(17)  -.0027(15)  -.0044(16)  -.0120(16)
  C16  .0387(16)  .0388(16)  .0388(16)  -.0077(14)  -.0022(14)  -.0022(16)
  C17  .0396(15)  .0322(14)  .0281(14)  -.0038(12)  .0035(13)  .0025(14)
  C18  .0455(17)  .0406(17)  .0449(18)  -.0042(15)  .0144(17)  .0064(17)
  C19  .0375(15)  .0395(15)  .0363(16)  -.0023(13)  -.0022(14)  .0003(15)
  C20  .0387(15)  .0352(14)  .0346(16)  .0053(13)  -.0003(14)  .0035(14)
  C21  .0428(17)  .0430(17)  .0441(18)  -.0053(14)  .0013(15)  .0063(17)
  C22  .053(2)  .0410(18)  .067(2)  -.0052(16)  -.004(2)  -.002(2)
  C23  .0448(18)  .0483(19)  .061(2)  .0093(16)  -.0105(18)  -.0138(19)
  C24  .0434(17)  .0533(19)  .0406(17)  .0127(16)  -.0040(16)  -.0029(18)
  C25  .0430(16)  .0382(15)  .0398(17)  .0047(14)  .0028(15)  .0027(16)
  C26  .050(2)  .065(2)  .088(3)  .0043(19)  -.017(2)  .000(3)
  O3  .0452(13)  .0674(16)  .0611(16)  -.0090(12)  -.0136(13)  -.0174(16)
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
  O1 C3 . 1.372(4) yes
  O1 C26 . 1.410(5) yes
  O2 C17 . 1.446(4) yes
  O2 HO2 .  .8200 no
  C1 C2 . 1.387(5) no
  C1 C10 . 1.396(5) no
  C1 H1 .  .9300 no
  C2 C3 . 1.382(5) no
  C2 H2 .  .9300 no
  C3 C4 . 1.379(5) no
  C4 C5 . 1.390(5) no
  C4 H4 .  .9300 no
  C5 C10 . 1.403(5) no
  C5 C6 . 1.516(5) no
  C6 C7 . 1.520(5) no
  C6 H61 .  .9700 no
  C6 H62 .  .9700 no
  C7 C8 . 1.526(4) no
  C7 H71 .  .9700 no
  C7 H72 .  .9700 no
  C8 C14 . 1.519(4) no
  C8 C9 . 1.541(4) no
  C8 H8 .  .9800 no
  C9 C10 . 1.523(4) no
  C9 C11 . 1.546(4) no
  C9 H9 .  .9800 no
  C11 C12 . 1.531(4) no
  C11 H111 .  .9700 no
  C11 H112 .  .9700 no
  C12 C13 . 1.522(4) no
  C12 H121 .  .9700 no
  C12 H122 .  .9700 no
  C13 C18 . 1.538(4) no
  C13 C17 . 1.545(4) no
  C13 C14 . 1.557(4) no
  C14 C15 . 1.533(4) no
  C14 H13 .  .9800 no
  C15 C16 . 1.515(4) no
  C15 H151 .  .9700 no
  C15 H152 .  .9700 no
  C16 O3 . 1.218(4) yes
  C16 C17 . 1.548(4) no
  C17 C19 . 1.518(4) no
  C18 H181 .  .9600 no
  C18 H182 .  .9600 no
  C18 H183 .  .9600 no
  C19 C20 . 1.513(4) no
  C19 H191 .  .9700 no
  C19 H192 .  .9700 no
  C20 C21 . 1.394(4) no
  C20 C25 . 1.398(5) no
  C21 C22 . 1.388(5) no
  C21 H21 .  .9300 no
  C22 C23 . 1.385(6) no
  C22 H22 .  .9300 no
  C23 C24 . 1.380(5) no
  C23 H23 .  .9300 no
  C24 C25 . 1.382(5) no
  C24 H24 .  .9300 no
  C25 H25 .  .9300 no
  C26 H261 .  .9600 no
  C26 H262 .  .9600 no
  C26 H263 .  .9600 no