#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202518.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_2202518
loop_
_publ_author_name
'Choudhary, M. Iqbal'
'Musharraf, Syed Ghulam'
'Anjum, Shazia'
'Rahman, Azhar Abul'
'Fun, Hoong-Kun'
Atta-ur-Rahman
_publ_section_title
;
17-Ethynyl-3,17\a-dimethyoxy-5\b-estra-1,3,5(10)-triene
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1745
_journal_page_last               o1747
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H28 O2'
_chemical_formula_moiety         'C22 H28 O2'
_chemical_formula_sum            'C22 H28 O2'
_chemical_formula_weight         324.44
_chemical_melting_point          387.5(5)
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.037(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.340(2)
_cell_length_b                   6.8289(13)
_cell_length_c                   21.710(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1801.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.196
_[local]_cod_cif_authors_sg_H-M  'C 2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '387-388 K' was changed to '387.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 1.07278(18) 0.1921(4) 0.43064(9) 0.0533(5) Uani d . 1 . . O
O2 0.63488(14) 0.5061(4) -0.03606(8) 0.0481(5) Uani d . 1 . . O
C1 0.70259(17) 0.5009(4) 0.13210(11) 0.0369(5) Uani d . 1 . . C
H1 0.6646 0.5002 0.1655 0.044 Uiso calc R 1 . . H
C2 0.64337(18) 0.5044(5) 0.07211(12) 0.0408(5) Uani d . 1 . . C
H2 0.5669 0.5056 0.0653 0.049 Uiso calc R 1 . . H
C3 0.69928(18) 0.5059(4) 0.02198(10) 0.0360(5) Uani d . 1 . . C
C4 0.81273(19) 0.5081(4) 0.03285(11) 0.0367(5) Uani d . 1 . . C
H4 0.8501 0.5107 -0.0008 0.044 Uiso calc R 1 . . H
C5 0.87201(17) 0.5065(4) 0.09336(10) 0.0338(5) Uani d . 1 . . C
C6 0.99630(18) 0.5103(5) 0.10107(11) 0.0431(6) Uani d . 1 . . C
H6A 1.0179 0.6130 0.0748 0.052 Uiso calc R 1 . . H
H6B 1.0214 0.3866 0.0867 0.052 Uiso calc R 1 . . H
C7 1.0527(2) 0.5448(5) 0.16791(13) 0.0471(7) Uani d . 1 . . C
H7A 1.0471 0.6821 0.1784 0.057 Uiso calc R 1 . . H
H7B 1.1301 0.5119 0.1722 0.057 Uiso calc R 1 . . H
C8 0.99971(18) 0.4203(4) 0.21248(11) 0.0349(5) Uani d . 1 . . C
H8 0.9978 0.2841 0.1981 0.042 Uiso calc R 1 . . H
C9 0.88100(17) 0.4899(4) 0.21110(10) 0.0345(5) Uani d . 1 . . C
H9 0.8853 0.6242 0.2272 0.041 Uiso calc R 1 . . H
C10 0.81769(16) 0.4984(4) 0.14467(10) 0.0324(4) Uani d . 1 . . C
C11 0.82461(19) 0.3673(5) 0.25512(11) 0.0432(6) Uani d . 1 . . C
H11A 0.8166 0.2340 0.2396 0.052 Uiso calc R 1 . . H
H11B 0.7515 0.4194 0.2553 0.052 Uiso calc R 1 . . H
C12 0.8887(2) 0.3654(5) 0.32208(11) 0.0448(6) Uani d . 1 . . C
H12A 0.8886 0.4958 0.3398 0.054 Uiso calc R 1 . . H
H12B 0.8528 0.2779 0.3474 0.054 Uiso calc R 1 . . H
C13 1.0067(2) 0.2988(4) 0.32385(11) 0.0373(5) Uani d . 1 . . C
C14 1.05987(19) 0.4277(4) 0.27932(11) 0.0380(5) Uani d . 1 . . C
H14 1.0549 0.5631 0.2935 0.046 Uiso calc R 1 . . H
C15 1.1822(2) 0.3706(6) 0.29429(13) 0.0513(7) Uani d . 1 . . C
H15A 1.2285 0.4787 0.2859 0.062 Uiso calc R 1 . . H
H15B 1.1970 0.2584 0.2696 0.062 Uiso calc R 1 . . H
C16 1.2023(2) 0.3202(6) 0.36451(14) 0.0567(8) Uani d . 1 . . C
H16A 1.2542 0.4115 0.3878 0.068 Uiso calc R 1 . . H
H16B 1.2317 0.1888 0.3713 0.068 Uiso calc R 1 . . H
C17 1.0883(2) 0.3355(4) 0.38596(12) 0.0433(6) Uani d . 1 . . C
C18 1.0083(3) 0.0803(5) 0.30757(14) 0.0501(7) Uani d . 1 . . C
H18A 0.9695 0.0602 0.2657 0.075 Uiso calc R 1 . . H
H18B 0.9733 0.0068 0.3363 0.075 Uiso calc R 1 . . H
H18C 1.0831 0.0373 0.3105 0.075 Uiso calc R 1 . . H
C19 1.0742(3) 0.5336(5) 0.40979(13) 0.0564(8) Uani d . 1 . . C
C20 1.0653(4) 0.6923(7) 0.42686(18) 0.0822(13) Uani d . 1 . . C
H20 1.0601 0.8228 0.4375 0.099 Uiso d R 1 . . H
C21 1.1435(3) 0.2127(7) 0.48961(15) 0.0730(11) Uani d . 1 . . C
H21A 1.1312 0.1062 0.5164 0.110 Uiso calc R 1 . . H
H21B 1.1281 0.3344 0.5085 0.110 Uiso calc R 1 . . H
H21C 1.2188 0.2114 0.4836 0.110 Uiso calc R 1 . . H
C22 0.6893(2) 0.5038(5) -0.08813(11) 0.0473(6) Uani d . 1 . . C
H22A 0.6359 0.5038 -0.1260 0.071 Uiso calc R 1 . . H
H22B 0.7340 0.3883 -0.0867 0.071 Uiso calc R 1 . . H
H22C 0.7351 0.6178 -0.0871 0.071 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
O1 0.0598(11) 0.0543(13) 0.0415(10) -0.0006(10) -0.0032(8) 0.0092(9)
O2 0.0412(9) 0.0585(12) 0.0419(9) -0.0001(10) -0.0006(7) 0.0026(10)
C1 0.0338(10) 0.0397(12) 0.0389(11) 0.0007(11) 0.0109(8) 0.0026(11)
C2 0.0307(9) 0.0406(12) 0.0501(13) 0.0003(12) 0.0049(8) 0.0024(12)
C3 0.0378(10) 0.0322(11) 0.0361(11) -0.0004(11) 0.0010(8) 0.0019(11)
C4 0.0397(11) 0.0352(11) 0.0366(10) -0.0001(11) 0.0102(8) 0.0029(11)
C5 0.0323(10) 0.0290(10) 0.0400(11) -0.0012(10) 0.0061(8) 0.0022(11)
C6 0.0333(10) 0.0566(16) 0.0408(12) -0.0037(13) 0.0102(9) 0.0065(13)
C7 0.0350(11) 0.058(2) 0.0484(14) -0.0126(12) 0.0077(10) 0.0057(12)
C8 0.0309(10) 0.0367(12) 0.0366(11) -0.0026(9) 0.0045(8) 0.0017(10)
C9 0.0330(10) 0.0344(12) 0.0365(11) -0.0012(10) 0.0075(8) -0.0015(10)
C10 0.0314(9) 0.0288(10) 0.0372(10) 0.0003(10) 0.0065(8) 0.0009(10)
C11 0.0335(10) 0.0577(17) 0.0396(12) -0.0021(12) 0.0095(9) 0.0074(12)
C12 0.0398(11) 0.0575(17) 0.0377(12) 0.0019(12) 0.0082(9) 0.0060(12)
C13 0.0398(11) 0.0377(13) 0.0325(11) -0.0011(10) 0.0016(8) 0.0028(10)
C14 0.0345(10) 0.0397(12) 0.0386(12) -0.0024(10) 0.0034(8) 0.0005(10)
C15 0.0346(11) 0.065(2) 0.0521(15) -0.0007(13) 0.0016(10) 0.0059(14)
C16 0.0414(13) 0.064(2) 0.0588(17) 0.0031(14) -0.0069(11) 0.0046(16)
C17 0.0457(13) 0.0419(15) 0.0391(12) -0.0011(11) -0.0021(10) 0.0025(11)
C18 0.0604(16) 0.0382(13) 0.0485(15) -0.0035(13) 0.0004(12) 0.0021(12)
C19 0.0653(17) 0.056(2) 0.0415(14) 0.0007(15) -0.0092(12) -0.0009(13)
C20 0.122(3) 0.052(2) 0.060(2) 0.010(2) -0.018(2) -0.0132(18)
C21 0.078(2) 0.083(3) 0.0498(17) -0.002(2) -0.0120(15) 0.0176(19)
C22 0.0559(13) 0.0430(13) 0.0401(12) 0.0010(14) 0.0001(10) 0.0021(13)
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 C17 . 1.415(3) y
O1 C21 . 1.425(3) y
O2 C3 . 1.368(3) y
O2 C22 . 1.412(3) y
C1 C2 . 1.378(3) ?
C1 C10 . 1.399(3) ?
C1 H1 . 0.93 ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.93 ?
C3 C4 . 1.379(3) ?
C4 C5 . 1.388(3) ?
C4 H4 . 0.93 ?
C5 C10 . 1.398(3) ?
C5 C6 . 1.514(3) ?
C6 C7 . 1.514(3) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C8 . 1.519(3) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C14 . 1.511(3) ?
C8 C9 . 1.535(3) ?
C8 H8 . 0.98 ?
C9 C10 . 1.517(3) ?
C9 C11 . 1.527(3) ?
C9 H9 . 0.98 ?
C11 C12 . 1.529(3) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 C13 . 1.519(3) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 C18 . 1.534(4) ?
C13 C14 . 1.537(3) ?
C13 C17 . 1.556(3) ?
C14 C15 . 1.538(3) ?
C14 H14 . 0.98 ?
C15 C16 . 1.540(4) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C17 . 1.561(4) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 C19 . 1.469(5) y
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 C20 . 1.156(6) y
C20 H20 . 0.93 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?