#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100545.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_8100545
loop_
_publ_author_name
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of the steroid 3-ethoxyandrosta-3,5-dien-17-one, 
C₂₁H₃₀O₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              81
_journal_page_last               82
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C21 H30 O2 '
_chemical_formula_structural     'C21 H30 O2 '
_chemical_formula_sum            'C21 H30 O2'
_chemical_formula_weight         314.47
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.70(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.707(2)
_cell_length_b                   7.519(2)
_cell_length_c                   17.868(2)
_cell_measurement_temperature    293
_cell_volume                     899.3(3)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.161
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C21 H30 O2 '
_cod_database_code               8100545
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,  -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.2370(3) 0.0000 -0.56959(11) 0.0559(5) Uani 1 2 d . . .
O17 O -0.6725(4) 0.8973(6) -0.92644(19) 0.1055(12) Uani 1 2 d . . .
C1 C -0.1713(4) 0.2906(5) -0.64531(16) 0.0555(7) Uani 1 2 d . . .
H1A H -0.2663 0.3636 -0.6205 0.074(2) Uiso 1 2 calc R . .
H1B H -0.2462 0.2009 -0.6742 0.074(2) Uiso 1 2 calc R . .
C2 C -0.0344(4) 0.1991(6) -0.58628(18) 0.0605(8) Uani 1 2 d . . .
H2A H 0.0092 0.2850 -0.5482 0.074(2) Uiso 1 2 calc R . .
H2B H -0.1086 0.1068 -0.5623 0.074(2) Uiso 1 2 calc R . .
C3 C 0.1446(4) 0.1183(5) -0.61843(16) 0.0500(6) Uani 1 2 d . . .
C3' C 0.4171(4) -0.0790(5) -0.59230(17) 0.0553(7) Uani 1 2 d . . .
H3A H 0.5137 0.0128 -0.6021 0.074(2) Uiso 1 2 calc R . .
H3B H 0.3900 -0.1472 -0.6379 0.074(2) Uiso 1 2 calc R . .
C3'' C 0.4980(5) -0.1975(6) -0.5308(2) 0.0676(8) Uani 1 2 d . . .
H3C H 0.6194 -0.2518 -0.5451 0.089(2) Uiso 1 2 calc R . .
H3D H 0.4018 -0.2882 -0.5217 0.089(2) Uiso 1 2 calc R . .
H3E H 0.5250 -0.1288 -0.4860 0.089(2) Uiso 1 2 calc R . .
C4 C 0.1994(4) 0.1601(5) -0.68661(17) 0.0530(7) Uani 1 2 d . . .
H4 H 0.3105 0.1034 -0.7041 0.0593(16) Uiso 1 2 calc R . .
C5 C 0.0944(4) 0.2904(5) -0.73536(15) 0.0483(6) Uani 1 2 d . . .
C6 C 0.1314(4) 0.3022(5) -0.80781(16) 0.0564(7) Uani 1 2 d . . .
H6 H 0.2302 0.2288 -0.8250 0.0593(16) Uiso 1 2 calc R . .
C7 C 0.0264(5) 0.4237(5) -0.86293(17) 0.0589(7) Uani 1 2 d . . .
H7A H -0.0619 0.3541 -0.8966 0.074(2) Uiso 1 2 calc R . .
H7B H 0.1244 0.4803 -0.8927 0.074(2) Uiso 1 2 calc R . .
C8 C -0.0958(4) 0.5677(5) -0.82638(15) 0.0459(6) Uani 1 2 d . . .
H8 H -0.0057 0.6616 -0.8067 0.074(2) Uiso 1 2 calc R . .
C9 C -0.2064(4) 0.4866(5) -0.76101(15) 0.0444(6) Uani 1 2 d . . .
H9 H -0.2832 0.3854 -0.7821 0.074(2) Uiso 1 2 calc R . .
C10 C -0.0573(4) 0.4097(4) -0.69985(14) 0.0447(6) Uani 1 2 d . . .
C11 C -0.3593(5) 0.6161(6) -0.73050(18) 0.0608(8) Uani 1 2 d . . .
H11A H -0.4369 0.5533 -0.6949 0.074(2) Uiso 1 2 calc R . .
H11B H -0.2879 0.7112 -0.7037 0.074(2) Uiso 1 2 calc R . .
C12 C -0.5025(4) 0.6976(5) -0.79156(18) 0.0600(8) Uani 1 2 d . . .
H12A H -0.5868 0.6052 -0.8146 0.074(2) Uiso 1 2 calc R . .
H12B H -0.5879 0.7843 -0.7693 0.074(2) Uiso 1 2 calc R . .
C13 C -0.3835(4) 0.7873(5) -0.85112(16) 0.0524(6) Uani 1 2 d . . .
C14 C -0.2469(4) 0.6474(5) -0.88385(15) 0.0482(6) Uani 1 2 d . . .
H14 H -0.3346 0.5492 -0.9009 0.074(2) Uiso 1 2 calc R . .
C15 C -0.1772(5) 0.7346(6) -0.95510(19) 0.0643(8) Uani 1 2 d . . .
H15A H -0.1340 0.6462 -0.9901 0.074(2) Uiso 1 2 calc R . .
H15B H -0.0689 0.8176 -0.9435 0.074(2) Uiso 1 2 calc R . .
C16 C -0.3673(5) 0.8316(7) -0.9866(2) 0.0764(10) Uani 1 2 d . . .
H16A H -0.3343 0.9485 -1.0052 0.074(2) Uiso 1 2 calc R . .
H16B H -0.4333 0.7640 -1.0273 0.074(2) Uiso 1 2 calc R . .
C17 C -0.5004(5) 0.8470(6) -0.9214(2) 0.0678(8) Uani 1 2 d . . .
C18 C -0.2725(6) 0.9529(5) -0.8206(2) 0.0769(10) Uani 1 2 d . . .
H18A H -0.1947 0.9228 -0.7754 0.089(2) Uiso 1 2 calc R . .
H18B H -0.3675 1.0435 -0.8100 0.089(2) Uiso 1 2 calc R . .
H18C H -0.1858 0.9960 -0.8573 0.089(2) Uiso 1 2 calc R . .
C19 C 0.0559(5) 0.5572(6) -0.65472(19) 0.0611(8) Uani 1 2 d . . .
H19A H -0.0382 0.6331 -0.6320 0.089(2) Uiso 1 2 calc R . .
H19B H 0.1330 0.6261 -0.6877 0.089(2) Uiso 1 2 calc R . .
H19C H 0.1435 0.5043 -0.6163 0.089(2) Uiso 1 2 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C3 1.367(3) . ?
O3 C3' 1.428(4) . ?
O17 C17 1.213(5) . ?
C1 C2 1.518(4) . ?
C1 C10 1.560(4) . ?
C2 C3 1.493(4) . ?
C3 C4 1.333(4) . ?
C3' C3'' 1.490(4) . ?
C4 C5 1.461(4) . ?
C5 C6 1.337(4) . ?
C5 C10 1.525(3) . ?
C6 C7 1.487(4) . ?
C7 C8 1.530(4) . ?
C8 C14 1.519(4) . ?
C8 C9 1.549(4) . ?
C9 C11 1.539(4) . ?
C9 C10 1.545(3) . ?
C10 C19 1.542(4) . ?
C11 C12 1.534(4) . ?
C12 C13 1.528(4) . ?
C13 C17 1.505(4) . ?
C13 C18 1.532(4) . ?
C13 C14 1.536(4) . ?
C14 C15 1.532(4) . ?
C15 C16 1.543(5) . ?
C16 C17 1.517(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8533740
