#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013817.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_2013817
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o72
_journal_page_last  o74
_publ_section_title
;
17-Oxo-5\a-androst-6-en-3\b-yl acetate
;
loop_
_publ_author_name
  'Paix\~ao, J. I. F.'
  'Salvador, J. A. R.'
  'Paix\~ao, J. A.'
  'Beja, A. M.'
  'Ramos Silva, M.'
  "Gonsalves, A. M. d'A. R."
_chemical_formula_moiety  'C21 H30 O3'
_chemical_formula_sum  'C21 H30 O3'
_chemical_formula_iupac  'C21 H30 O3'
_chemical_formula_weight  330.45
_chemical_melting_point  416.0(5)
_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  12.6847(17)
_cell_length_b  9.2934(17)
_cell_length_c  16.266(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1917.5(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.145
_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
  O3B 0.5116(3) 0.5584(5) 0.3697(2) 0.1317(13) Uani d . 1 . . O
  O3A 0.6295(2) 0.7269(4) 0.40259(14) 0.0957(8) Uani d . 1 . . O
  O17 0.6861(2) 0.6341(4) 1.06694(16) 0.1094(10) Uani d . 1 . . O
  C1 0.7394(2) 0.6913(4) 0.61514(18) 0.0633(9) Uani d . 1 . . C
  H1A 0.8075 0.7241 0.6349 0.076 Uiso calc R 1 . . H
  H1B 0.7348 0.5887 0.6256 0.076 Uiso calc R 1 . . H
  C2 0.7334(3) 0.7167(4) 0.52285(19) 0.0728(9) Uani d . 1 . . C
  H2A 0.7502 0.8166 0.5114 0.087 Uiso calc R 1 . . H
  H2B 0.7858 0.6574 0.4957 0.087 Uiso calc R 1 . . H
  C3 0.6271(3) 0.6829(4) 0.48820(18) 0.0700(10) Uani d . 1 . . C
  H3 0.6163 0.5786 0.4906 0.084 Uiso calc R 1 . . H
  C3A 0.5680(4) 0.6567(7) 0.3507(3) 0.1046(16) Uani d . 1 . . C
  C3B 0.5808(5) 0.7182(10) 0.2637(2) 0.175(3) Uani d . 1 . . C
  H3B1 0.5440 0.6582 0.2252 0.263 Uiso calc R 1 . . H
  H3B2 0.6542 0.7213 0.2496 0.263 Uiso calc R 1 . . H
  H3B3 0.5521 0.8138 0.2619 0.263 Uiso calc R 1 . . H
  C4 0.5380(3) 0.7559(5) 0.53369(18) 0.0781(11) Uani d . 1 . . C
  H4A 0.4708 0.7228 0.5125 0.094 Uiso calc R 1 . . H
  H4B 0.5421 0.8593 0.5260 0.094 Uiso calc R 1 . . H
  C5 0.5472(2) 0.7193(4) 0.62520(16) 0.0614(8) Uani d . 1 . . C
  H5 0.5483 0.6140 0.6278 0.074 Uiso calc R 1 . . H
  C6 0.4541(2) 0.7635(4) 0.67485(19) 0.0682(9) Uani d . 1 . . C
  H6 0.3893 0.7717 0.6486 0.082 Uiso calc R 1 . . H
  C7 0.4589(2) 0.7916(3) 0.75410(19) 0.0591(7) Uani d . 1 . . C
  H7 0.3965 0.8109 0.7820 0.071 Uiso calc R 1 . . H
  C8 0.5599(2) 0.7939(3) 0.80119(16) 0.0494(7) Uani d . 1 . . C
  H8 0.5808 0.8947 0.8076 0.059 Uiso calc R 1 . . H
  C9 0.64840(18) 0.7169(3) 0.75354(17) 0.0471(6) Uani d . 1 . . C
  H9 0.6278 0.6153 0.7513 0.057 Uiso calc R 1 . . H
  C10 0.6523(2) 0.7681(3) 0.66387(19) 0.0527(7) Uani d . 1 . . C
  C11 0.7536(2) 0.7204(4) 0.79938(19) 0.0669(9) Uani d . 1 . . C
  H11A 0.7796 0.8186 0.8007 0.080 Uiso calc R 1 . . H
  H11B 0.8046 0.6624 0.7698 0.080 Uiso calc R 1 . . H
  C12 0.7435(2) 0.6635(4) 0.88830(18) 0.0683(9) Uani d . 1 . . C
  H12A 0.7269 0.5616 0.8873 0.082 Uiso calc R 1 . . H
  H12B 0.8101 0.6757 0.9168 0.082 Uiso calc R 1 . . H
  C13 0.6573(2) 0.7446(3) 0.93375(18) 0.0553(8) Uani d . 1 . . C
  C14 0.5533(2) 0.7280(3) 0.88687(16) 0.0508(7) Uani d . 1 . . C
  H14 0.5431 0.6245 0.8788 0.061 Uiso calc R 1 . . H
  C15 0.4699(3) 0.7753(4) 0.94812(18) 0.0707(10) Uani d . 1 . . C
  H15A 0.4013 0.7359 0.9342 0.085 Uiso calc R 1 . . H
  H15B 0.4649 0.8793 0.9507 0.085 Uiso calc R 1 . . H
  C16 0.5112(3) 0.7125(5) 1.02957(19) 0.0808(11) Uani d . 1 . . C
  H16A 0.4994 0.7796 1.0743 0.097 Uiso calc R 1 . . H
  H16B 0.4754 0.6229 1.0423 0.097 Uiso calc R 1 . . H
  C17 0.6271(3) 0.6867(4) 1.0178(2) 0.0717(10) Uani d . 1 . . C
  C18 0.6886(3) 0.9031(4) 0.9494(2) 0.0836(11) Uani d . 1 . . C
  H18A 0.7535 0.9063 0.9796 0.125 Uiso calc R 1 . . H
  H18B 0.6342 0.9499 0.9805 0.125 Uiso calc R 1 . . H
  H18C 0.6975 0.9516 0.8977 0.125 Uiso calc R 1 . . H
  C19 0.6688(3) 0.9312(3) 0.6591(2) 0.0799(10) Uani d . 1 . . C
  H19A 0.7353 0.9557 0.6836 0.120 Uiso calc R 1 . . H
  H19B 0.6130 0.9791 0.6882 0.120 Uiso calc R 1 . . H
  H19C 0.6683 0.9611 0.6026 0.120 Uiso calc R 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
  O3B 0.146(3) 0.163(4) 0.086(2) -0.021(3) -0.023(2) -0.006(2)
  O3A 0.127(2) 0.113(2) 0.0471(13) -0.009(2) 0.0098(15) 0.0151(15)
  O17 0.133(2) 0.127(2) 0.0687(17) 0.052(2) -0.0154(17) 0.0170(17)
  C1 0.0612(18) 0.065(2) 0.064(2) 0.0005(17) 0.0100(16) 0.0012(16)
  C2 0.085(2) 0.070(2) 0.064(2) -0.005(2) 0.0256(19) 0.0066(18)
  C3 0.089(2) 0.075(2) 0.0457(18) -0.008(2) 0.0091(17) 0.0083(17)
  C3A 0.120(4) 0.141(5) 0.052(2) 0.021(4) 0.002(3) 0.009(3)
  C3B 0.205(5) 0.269(9) 0.052(2) 0.011(6) 0.006(3) 0.026(4)
  C4 0.082(2) 0.099(3) 0.0532(18) 0.010(2) 0.0022(17) 0.004(2)
  C5 0.0601(18) 0.075(2) 0.0492(17) 0.004(2) -0.0007(15) 0.0039(17)
  C6 0.0526(18) 0.091(2) 0.061(2) 0.0066(19) -0.0059(16) 0.000(2)
  C7 0.0526(16) 0.0711(18) 0.0535(17) 0.0123(16) 0.0042(16) 0.0024(18)
  C8 0.0495(16) 0.0475(15) 0.0511(16) 0.0033(14) -0.0039(13) -0.0051(14)
  C9 0.0469(15) 0.0412(13) 0.0532(16) 0.0007(12) -0.0023(14) -0.0013(16)
  C10 0.0562(17) 0.0481(16) 0.0538(18) 0.0010(14) 0.0051(14) -0.0006(14)
  C11 0.0523(17) 0.082(2) 0.067(2) 0.0059(19) -0.0049(16) -0.0049(19)
  C12 0.0571(17) 0.084(2) 0.063(2) 0.0121(18) -0.0155(17) 0.0003(18)
  C13 0.0611(18) 0.0531(18) 0.0516(17) 0.0024(15) -0.0102(15) -0.0042(15)
  C14 0.0544(16) 0.0489(16) 0.0491(16) 0.0044(16) -0.0010(14) -0.0067(14)
  C15 0.075(2) 0.082(2) 0.0552(19) 0.011(2) 0.0016(17) -0.0053(18)
  C16 0.099(3) 0.093(3) 0.0507(18) 0.011(2) 0.0033(19) 0.002(2)
  C17 0.093(3) 0.065(2) 0.057(2) 0.022(2) -0.0101(19) -0.0074(18)
  C18 0.093(3) 0.071(2) 0.087(3) -0.011(2) -0.019(2) -0.020(2)
  C19 0.108(3) 0.0561(19) 0.075(2) -0.003(2) 0.010(2) 0.0056(18)
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
  O3B C3A . 1.200(6) ?
  O3A C3A . 1.322(6) ?
  O3A C3 . 1.452(4) ?
  O17 C17 . 1.200(4) ?
  C1 C2 . 1.522(4) ?
  C1 C10 . 1.536(4) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.495(5) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.511(5) ?
  C3 H3 . 0.9800 ?
  C3A C3B . 1.535(6) ?
  C3B H3B1 . 0.9600 ?
  C3B H3B2 . 0.9600 ?
  C3B H3B3 . 0.9600 ?
  C4 C5 . 1.531(4) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.488(4) ?
  C5 C10 . 1.543(4) ?
  C5 H5 . 0.9800 ?
  C6 C7 . 1.317(4) yes
  C6 H6 . 0.9300 ?
  C7 C8 . 1.493(4) ?
  C7 H7 . 0.9300 ?
  C8 C14 . 1.524(4) ?
  C8 C9 . 1.540(4) ?
  C8 H8 . 0.9800 ?
  C9 C11 . 1.528(4) ?
  C9 C10 . 1.535(4) ?
  C9 H9 . 0.9800 ?
  C10 C19 . 1.532(4) ?
  C11 C12 . 1.545(4) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.520(4) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C17 . 1.518(5) ?
  C13 C14 . 1.531(4) ?
  C13 C18 . 1.547(5) ?
  C14 C15 . 1.519(4) ?
  C14 H14 . 0.9800 ?
  C15 C16 . 1.540(4) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C17 . 1.502(5) ?
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C18 H18A . 0.9600 ?
  C18 H18B . 0.9600 ?
  C18 H18C . 0.9600 ?
  C19 H19A . 0.9600 ?
  C19 H19B . 0.9600 ?
  C19 H19C . 0.9600 ?