#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007970.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_2007970
loop_
_publ_author_name
'Addlagatta Anthony'
'Mariusz Jaskolski'
'Ashwini Nangia'
'Gautam R. Desiraju'
_publ_section_title
;
5\b-Androstan-3,17-dione
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1898
_journal_page_last               1900
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H28 O2'
_chemical_formula_sum            'C19 H28 O2'
_chemical_formula_weight         288.41
_chemical_melting_point          420
_chemical_name_common            5\b-androstan-3,17-dione
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9475(5)
_cell_length_b                   8.3767(7)
_cell_length_c                   25.019(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1665.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.150
_refine_ls_R_factor_obs          0.032
_refine_ls_wR_factor_obs         0.084
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '420 K' was changed to '420' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007970
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'
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 0.084(2) 0.098(2) 0.0784(14) 0.018(2) -0.0010(13) -0.0301(14)
C2 0.130(3) 0.0592(15) 0.101(2) 0.024(2) -0.022(2) -0.0208(15)
C3 0.124(2) 0.0593(14) 0.0727(14) -0.015(2) -0.026(2) 0.0054(12)
O3 0.192(3) 0.0614(10) 0.134(2) -0.0397(15) -0.054(2) 0.0116(11)
C4 0.0720(13) 0.0653(12) 0.0713(12) -0.0194(12) -0.0022(12) 0.0042(10)
C5 0.0573(11) 0.0621(11) 0.0551(10) -0.0078(10) -0.0053(9) 0.0049(9)
C6 0.0456(10) 0.0668(13) 0.0893(15) -0.0022(10) -0.0122(11) 0.0108(11)
C7 0.0420(10) 0.0571(11) 0.0847(14) 0.0066(9) 0.0005(9) -0.0024(11)
C8 0.0395(8) 0.0454(9) 0.0653(11) 0.0004(8) 0.0023(8) 0.0071(9)
C9 0.0424(9) 0.0512(9) 0.0580(9) 0.0032(8) 0.0054(8) 0.0025(9)
C10 0.0550(11) 0.0685(12) 0.0563(11) -0.0003(11) 0.0067(9) 0.0025(10)
C11 0.0447(10) 0.0819(14) 0.0771(13) 0.0132(11) 0.0029(10) -0.0112(12)
C12 0.0442(10) 0.0759(14) 0.0813(13) 0.0115(10) -0.0064(10) -0.0004(11)
C13 0.0465(9) 0.0595(11) 0.0623(11) -0.0010(10) -0.0055(9) 0.0052(9)
C14 0.0459(9) 0.0456(9) 0.0640(10) 0.0023(8) 0.0033(8) 0.0031(8)
C15 0.0658(12) 0.0595(12) 0.0869(14) 0.0089(11) -0.0001(12) -0.0116(12)
C16 0.087(2) 0.083(2) 0.0839(15) 0.0024(15) -0.0061(14) -0.0192(14)
C17 0.0705(13) 0.0608(12) 0.0719(12) -0.0053(11) -0.0082(11) 0.0041(10)
O17 0.0910(11) 0.0959(12) 0.0817(10) 0.0048(11) -0.0312(10) 0.0006(10)
C18 0.0600(12) 0.083(2) 0.0882(15) -0.0190(13) -0.0085(12) 0.0143(13)
C19 0.080(2) 0.123(2) 0.0635(13) -0.020(2) 0.0098(12) 0.0167(14)
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 -0.6783(4) -0.9765(3) -0.20519(10) 0.0866(8) Uani d . 1 . C
H11 -0.7127(4) -0.9984(3) -0.24166(10) 0.101 Uiso calc R 1 . H
H12 -0.5563(4) -0.9756(3) -0.20439(10) 0.101 Uiso calc R 1 . H
C2 -0.7408(4) -1.1111(3) -0.16951(12) 0.0967(9) Uani d . 1 . C
H21 -0.7022(4) -1.2125(3) -0.18366(12) 0.118 Uiso calc R 1 . H
H22 -0.6940(4) -1.0984(3) -0.13397(12) 0.106 Uiso calc R 1 . H
C3 -0.9278(4) -1.1123(3) -0.16607(10) 0.0852(8) Uani d . 1 . C
O3 -1.0072(4) -1.2354(2) -0.16821(9) 0.1292(9) Uani d . 1 . O
C4 -1.0090(3) -0.9554(3) -0.15801(9) 0.0695(6) Uani d . 1 . C
H41 -1.0012(3) -0.9281(3) -0.12042(9) 0.079 Uiso calc R 1 . H
H42 -1.1275(3) -0.9658(3) -0.16667(9) 0.090 Uiso calc R 1 . H
C5 -0.9362(3) -0.8166(3) -0.19071(8) 0.0582(5) Uani d . 1 . C
H51 -0.9701(3) -0.8331(3) -0.22797(8) 0.052 Uiso calc R 1 . H
C6 -1.0137(3) -0.6595(3) -0.17239(9) 0.0672(6) Uani d . 1 . C
H61 -0.9870(3) -0.5770(3) -0.19825(9) 0.078 Uiso calc R 1 . H
H62 -1.1352(3) -0.6707(3) -0.17129(9) 0.076 Uiso calc R 1 . H
C7 -0.9516(2) -0.6078(3) -0.11781(9) 0.0613(5) Uani d . 1 . C
H71 -0.9917(2) -0.6826(3) -0.09110(9) 0.075 Uiso calc R 1 . H
H72 -0.9979(2) -0.5036(3) -0.10939(9) 0.076 Uiso calc R 1 . H
C8 -0.7599(2) -0.5996(2) -0.11543(7) 0.0501(4) Uani d . 1 . C
H81 -0.7218(2) -0.5162(2) -0.14007(7) 0.058 Uiso calc R 1 . H
C9 -0.6815(2) -0.7599(2) -0.13305(7) 0.0505(4) Uani d . 1 . C
H91 -0.7243(2) -0.8407(2) -0.10819(7) 0.056 Uiso calc R 1 . H
C10 -0.7420(3) -0.8111(3) -0.18956(8) 0.0599(5) Uani d . 1 . C
C11 -0.4892(2) -0.7602(3) -0.12687(9) 0.0679(6) Uani d . 1 . C
H111 -0.4411(2) -0.6901(3) -0.15366(9) 0.083 Uiso calc R 1 . H
H112 -0.4477(2) -0.8672(3) -0.13375(9) 0.064 Uiso calc R 1 . H
C12 -0.4279(3) -0.7068(3) -0.07154(9) 0.0671(6) Uani d . 1 . C
H121 -0.4607(3) -0.7852(3) -0.04495(9) 0.078 Uiso calc R 1 . H
H122 -0.3061(3) -0.6992(3) -0.07151(9) 0.083 Uiso calc R 1 . H
C13 -0.5035(2) -0.5458(2) -0.05754(8) 0.0561(5) Uani d . 1 . C
C14 -0.6962(2) -0.5598(2) -0.06000(8) 0.0518(4) Uani d . 1 . C
H141 -0.7254(2) -0.6517(2) -0.03757(8) 0.053 Uiso calc R 1 . H
C15 -0.7587(3) -0.4129(3) -0.02979(9) 0.0708(6) Uani d . 1 . C
H151 -0.7546(3) -0.3185(3) -0.05218(9) 0.085 Uiso calc R 1 . H
H152 -0.8730(3) -0.4281(3) -0.01715(9) 0.082 Uiso calc R 1 . H
C16 -0.6356(3) -0.3998(3) 0.01682(10) 0.0846(7) Uani d . 1 . C
H161 -0.6104(3) -0.2888(3) 0.02443(10) 0.122 Uiso calc R 1 . H
H162 -0.6825(3) -0.4485(3) 0.04869(10) 0.106 Uiso calc R 1 . H
C17 -0.4784(3) -0.4875(3) -0.00071(9) 0.0677(5) Uani d . 1 . C
O17 -0.3538(2) -0.5063(2) 0.02630(7) 0.0895(5) Uani d . 1 . O
C18 -0.4315(3) -0.4121(3) -0.09291(10) 0.0771(7) Uani d . 1 . C
H181 -0.4816(3) -0.3120(3) -0.08305(10) 0.090 Uiso calc R 1 . H
H182 -0.4560(3) -0.4345(3) -0.12972(10) 0.087 Uiso calc R 1 . H
H183 -0.3118(3) -0.4061(3) -0.08804(10) 0.084 Uiso calc R 1 . H
C19 -0.6788(3) -0.6947(4) -0.23266(9) 0.0889(8) Uani d . 1 . C
H191 -0.7162(3) -0.5886(4) -0.22432(9) 0.096 Uiso calc R 1 . H
H192 -0.7227(3) -0.7260(4) -0.26684(9) 0.109 Uiso calc R 1 . H
H193 -0.5581(3) -0.6969(4) -0.23372(9) 0.123 Uiso calc R 1 . H
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 . 1.522(4) ?
C1 C10 . 1.526(3) ?
C1 H11 . 0.97 ?
C1 H12 . 0.97 ?
C2 C3 . 1.488(4) ?
C2 H21 . 0.97 ?
C2 H22 . 0.97 ?
C3 O3 . 1.210(3) ?
C3 C4 . 1.478(4) ?
C4 C5 . 1.535(3) ?
C4 H41 . 0.97 ?
C4 H42 . 0.97 ?
C5 C6 . 1.524(3) ?
C5 C10 . 1.545(3) ?
C5 H51 . 0.98 ?
C6 C7 . 1.515(3) ?
C6 H61 . 0.97 ?
C6 H62 . 0.97 ?
C7 C8 . 1.527(2) ?
C7 H71 . 0.97 ?
C7 H72 . 0.97 ?
C8 C14 . 1.514(3) ?
C8 C9 . 1.544(2) ?
C8 H81 . 0.98 ?
C9 C11 . 1.537(3) ?
C9 C10 . 1.554(3) ?
C9 H91 . 0.98 ?
C10 C19 . 1.538(3) ?
C11 C12 . 1.534(3) ?
C11 H111 . 0.97 ?
C11 H112 . 0.97 ?
C12 C13 . 1.518(3) ?
C12 H121 . 0.97 ?
C12 H122 . 0.97 ?
C13 C17 . 1.517(3) ?
C13 C18 . 1.538(3) ?
C13 C14 . 1.537(3) ?
C14 C15 . 1.527(3) ?
C14 H141 . 0.98 ?
C15 C16 . 1.526(3) ?
C15 H151 . 0.97 ?
C15 H152 . 0.97 ?
C16 C17 . 1.514(3) ?
C16 H161 . 0.97 ?
C16 H162 . 0.97 ?
C17 O17 . 1.209(3) ?
C18 H181 . 0.96 ?
C18 H182 . 0.96 ?
C18 H183 . 0.96 ?
C19 H191 . 0.96 ?
C19 H192 . 0.96 ?
C19 H193 . 0.96 ?