#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/38/2013866.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_2013866
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o110
_journal_page_last  o112
_publ_section_title
;
16-(4-Isopropylbenzylidene)androst-4-ene-3,17-dione
;
loop_
_publ_author_name
  'Thamotharan, S.'
  'Parthasarathi, V.'
  'Dubey, S.'
  'Jindal, D.P.'
  'Linden, Anthony'
_chemical_formula_moiety  'C29 H36 O2'
_chemical_formula_sum  'C29 H36 O2'
_chemical_formula_iupac  'C29 H36 O2'
_chemical_formula_weight  416.58
_chemical_melting_point  453
_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  6.1318(2)
_cell_length_b  17.3938(5)
_cell_length_c  22.3210(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2380.65(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.162
_diffrn_ambient_temperature  160(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
  O3 0.8311(5) 0.43387(13) 0.98218(11) 0.1005(9) Uani d . 1 . . O
  O17 0.4063(3) -0.07589(10) 0.76056(9) 0.0647(6) Uani d . 1 . . O
  C1 0.6333(5) 0.31625(14) 0.86174(14) 0.0601(8) Uani d . 1 . . C
  H1A 0.5546 0.3237 0.8235 0.072 Uiso calc R 1 . . H
  H1B 0.5304 0.2928 0.8906 0.072 Uiso calc R 1 . . H
  C2 0.7051(6) 0.39418(15) 0.88540(15) 0.0707(9) Uani d . 1 . . C
  H2A 0.7952 0.4204 0.8548 0.085 Uiso calc R 1 . . H
  H2B 0.5750 0.4264 0.8931 0.085 Uiso calc R 1 . . H
  C3 0.8328(6) 0.38589(16) 0.94154(16) 0.0738(10) Uani d . 1 . . C
  C4 0.9711(5) 0.31658(16) 0.94656(13) 0.0642(8) Uani d . 1 . . C
  H4 1.0642 0.3121 0.9804 0.077 Uiso calc R 1 . . H
  C5 0.9723(5) 0.25985(14) 0.90607(12) 0.0510(7) Uani d . 1 . . C
  C6 1.1315(5) 0.19481(14) 0.91120(13) 0.0560(7) Uani d . 1 . . C
  H6A 1.2034 0.1971 0.9509 0.067 Uiso calc R 1 . . H
  H6B 1.2456 0.2008 0.8802 0.067 Uiso calc R 1 . . H
  C7 1.0226(5) 0.11673(14) 0.90384(12) 0.0508(7) Uani d . 1 . . C
  H7A 0.9196 0.1079 0.9373 0.061 Uiso calc R 1 . . H
  H7B 1.1345 0.0757 0.9050 0.061 Uiso calc R 1 . . H
  C8 0.9003(4) 0.11343(13) 0.84446(11) 0.0413(6) Uani d . 1 . . C
  H8 1.0070 0.1200 0.8110 0.050 Uiso calc R 1 . . H
  C9 0.7294(4) 0.17795(13) 0.84093(11) 0.0419(6) Uani d . 1 . . C
  H9 0.6255 0.1685 0.8747 0.050 Uiso calc R 1 . . H
  C10 0.8252(4) 0.26053(14) 0.85143(11) 0.0470(6) Uani d . 1 . . C
  C11 0.5931(4) 0.17255(14) 0.78302(11) 0.0500(7) Uani d . 1 . . C
  H11A 0.4770 0.2121 0.7842 0.060 Uiso calc R 1 . . H
  H11B 0.6882 0.1839 0.7483 0.060 Uiso calc R 1 . . H
  C12 0.4881(4) 0.09326(14) 0.77409(12) 0.0510(7) Uani d . 1 . . C
  H12A 0.3782 0.0843 0.8058 0.061 Uiso calc R 1 . . H
  H12B 0.4128 0.0917 0.7349 0.061 Uiso calc R 1 . . H
  C13 0.6597(4) 0.03060(14) 0.77643(10) 0.0445(6) Uani d . 1 . . C
  C14 0.7827(4) 0.03708(13) 0.83663(10) 0.0400(6) Uani d . 1 . . C
  H14 0.6675 0.0360 0.8683 0.048 Uiso calc R 1 . . H
  C15 0.9050(4) -0.03997(13) 0.84223(11) 0.0475(6) Uani d . 1 . . C
  H15A 1.0414 -0.0398 0.8185 0.057 Uiso calc R 1 . . H
  H15B 0.9395 -0.0520 0.8845 0.057 Uiso calc R 1 . . H
  C16 0.7404(4) -0.09594(13) 0.81681(11) 0.0449(6) Uani d . 1 . . C
  C17 0.5769(5) -0.05124(15) 0.78141(11) 0.0495(7) Uani d . 1 . . C
  C18 0.8125(5) 0.03251(17) 0.72169(11) 0.0615(8) Uani d . 1 . . C
  H18A 0.7280 0.0225 0.6852 0.092 Uiso calc R 1 . . H
  H18B 0.9253 -0.0070 0.7262 0.092 Uiso calc R 1 . . H
  H18C 0.8814 0.0832 0.7188 0.092 Uiso calc R 1 . . H
  C19 0.9624(5) 0.28727(15) 0.79738(12) 0.0548(7) Uani d . 1 . . C
  H19A 1.0426 0.3340 0.8081 0.082 Uiso calc R 1 . . H
  H19B 0.8658 0.2980 0.7634 0.082 Uiso calc R 1 . . H
  H19C 1.0658 0.2467 0.7863 0.082 Uiso calc R 1 . . H
  C20 0.7178(5) -0.17195(14) 0.82416(11) 0.0521(7) Uani d . 1 . . C
  H20 0.5974 -0.1940 0.8036 0.062 Uiso calc R 1 . . H
  C21 0.8478(5) -0.22632(15) 0.85861(12) 0.0539(7) Uani d . 1 . . C
  C22 0.7584(6) -0.29894(15) 0.86985(13) 0.0691(9) Uani d . 1 . . C
  H22 0.6214 -0.3124 0.8530 0.083 Uiso calc R 1 . . H
  C23 0.8697(8) -0.35152(17) 0.90571(16) 0.0848(12) Uani d . 1 A . C
  H23 0.8061 -0.4005 0.9128 0.102 Uiso calc R 1 . . H
  C25 1.1586(7) -0.2650(2) 0.91720(18) 0.0957(12) Uani d . 1 A . C
  H25 1.2990 -0.2528 0.9325 0.115 Uiso calc R 1 . . H
  C26 1.0519(5) -0.21146(17) 0.88149(16) 0.0742(10) Uani d . 1 . . C
  H26 1.1209 -0.1639 0.8727 0.089 Uiso calc R 1 . . H
  C27A 1.1994(10) -0.3797(3) 0.9791(2) 0.0764(19) Uani d PDU 0.595(7) A 1 C
  H27A 1.3207 -0.3473 0.9951 0.092 Uiso calc PR 0.595(7) A 1 H
  C28A 1.038(2) -0.4004(9) 1.0292(4) 0.092(3) Uani d PDU 0.595(7) A 1 C
  H28A 0.9106 -0.4264 1.0118 0.139 Uiso calc PR 0.595(7) A 1 H
  H28B 0.9903 -0.3534 1.0496 0.139 Uiso calc PR 0.595(7) A 1 H
  H28C 1.1088 -0.4347 1.0580 0.139 Uiso calc PR 0.595(7) A 1 H
  C29A 1.2902(12) -0.4526(3) 0.9492(3) 0.0796(19) Uani d PDU 0.595(7) A 1 C
  H29A 1.3706 -0.4830 0.9788 0.119 Uiso calc PR 0.595(7) A 1 H
  H29B 1.3884 -0.4381 0.9164 0.119 Uiso calc PR 0.595(7) A 1 H
  H29C 1.1694 -0.4833 0.9332 0.119 Uiso calc PR 0.595(7) A 1 H
  C24 1.0680(7) -0.3350(2) 0.93111(17) 0.0884(12) Uani d D 1 . . C
  C27B 1.1383(11) -0.4110(3) 0.9606(3) 0.070(2) Uani d PDU 0.405(7) A 2 C
  H27B 1.0795 -0.4567 0.9388 0.084 Uiso calc PR 0.405(7) A 2 H
  C28B 1.059(3) -0.4082(10) 1.0260(5) 0.077(4) Uani d PDU 0.405(7) A 2 C
  H28D 1.1158 -0.3619 1.0455 0.115 Uiso calc PR 0.405(7) A 2 H
  H28E 1.1107 -0.4538 1.0474 0.115 Uiso calc PR 0.405(7) A 2 H
  H28F 0.8989 -0.4071 1.0268 0.115 Uiso calc PR 0.405(7) A 2 H
  C29B 1.3895(12) -0.4086(5) 0.9592(4) 0.082(3) Uani d PDU 0.405(7) A 2 C
  H29D 1.4393 -0.4013 0.9179 0.123 Uiso calc PR 0.405(7) A 2 H
  H29E 1.4476 -0.4571 0.9749 0.123 Uiso calc PR 0.405(7) A 2 H
  H29F 1.4413 -0.3659 0.9841 0.123 Uiso calc PR 0.405(7) A 2 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
  O3 0.132(2) 0.0666(14) 0.1028(18) -0.0226(15) 0.0430(18) -0.0298(13)
  O17 0.0630(13) 0.0564(11) 0.0746(13) -0.0030(11) -0.0201(11) -0.0046(10)
  C1 0.0575(17) 0.0400(14) 0.0828(19) 0.0055(14) 0.0197(16) 0.0012(13)
  C2 0.075(2) 0.0462(15) 0.091(2) 0.0007(16) 0.023(2) -0.0025(15)
  C3 0.086(2) 0.0479(16) 0.087(2) -0.0205(17) 0.038(2) -0.0115(16)
  C4 0.071(2) 0.0607(17) 0.0608(17) -0.0191(17) 0.0134(16) -0.0030(14)
  C5 0.0552(16) 0.0445(14) 0.0534(15) -0.0124(13) 0.0127(14) 0.0059(12)
  C6 0.0548(16) 0.0532(15) 0.0599(16) -0.0102(14) -0.0093(14) 0.0079(13)
  C7 0.0497(15) 0.0476(14) 0.0552(15) -0.0033(13) -0.0083(13) 0.0086(12)
  C8 0.0381(12) 0.0404(13) 0.0453(13) 0.0056(11) 0.0016(11) 0.0043(10)
  C9 0.0402(13) 0.0383(12) 0.0472(13) 0.0036(11) 0.0042(11) 0.0044(10)
  C10 0.0450(14) 0.0426(13) 0.0535(15) 0.0000(12) 0.0094(13) 0.0052(11)
  C11 0.0461(14) 0.0461(14) 0.0579(15) 0.0111(13) -0.0046(14) 0.0089(12)
  C12 0.0469(14) 0.0503(15) 0.0558(15) 0.0066(13) -0.0103(13) 0.0068(12)
  C13 0.0451(14) 0.0457(14) 0.0427(13) 0.0033(12) -0.0038(12) 0.0026(11)
  C14 0.0372(12) 0.0394(12) 0.0435(13) 0.0027(11) -0.0003(11) 0.0034(10)
  C15 0.0427(13) 0.0425(13) 0.0573(15) 0.0068(12) -0.0031(13) 0.0073(11)
  C16 0.0492(15) 0.0398(13) 0.0456(13) 0.0055(12) 0.0043(12) -0.0015(10)
  C17 0.0551(16) 0.0493(14) 0.0440(14) 0.0038(14) -0.0023(14) -0.0056(11)
  C18 0.0753(19) 0.0627(17) 0.0464(15) 0.0062(16) 0.0069(15) 0.0020(12)
  C19 0.0553(16) 0.0488(14) 0.0603(16) -0.0011(14) 0.0109(14) 0.0103(12)
  C20 0.0674(18) 0.0435(15) 0.0452(13) 0.0021(14) 0.0037(14) -0.0066(11)
  C21 0.0682(19) 0.0408(14) 0.0529(16) 0.0106(14) 0.0089(15) -0.0002(12)
  C22 0.099(2) 0.0444(15) 0.0638(17) 0.0037(17) 0.0031(19) -0.0007(13)
  C23 0.135(4) 0.0431(16) 0.077(2) 0.016(2) 0.016(3) 0.0110(15)
  C25 0.077(2) 0.076(2) 0.134(3) 0.027(2) 0.000(3) 0.034(2)
  C26 0.064(2) 0.0507(17) 0.108(3) 0.0149(16) 0.005(2) 0.0170(17)
  C27A 0.104(5) 0.041(3) 0.085(4) 0.014(3) -0.018(4) 0.005(3)
  C28A 0.132(7) 0.080(7) 0.066(5) 0.039(6) -0.015(5) 0.007(5)
  C29A 0.085(4) 0.062(3) 0.092(4) 0.023(4) -0.023(4) -0.005(3)
  C24 0.092(3) 0.069(2) 0.104(3) 0.034(2) 0.012(3) 0.029(2)
  C27B 0.092(5) 0.030(4) 0.088(5) 0.003(4) -0.001(4) 0.005(4)
  C28B 0.106(8) 0.045(6) 0.079(8) 0.020(6) -0.026(7) -0.017(6)
  C29B 0.082(6) 0.062(5) 0.102(6) 0.017(5) -0.022(5) 0.007(5)
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
  O3 C3 . 1.233(3) ?
  O17 C17 . 1.223(3) ?
  C1 C2 . 1.520(4) ?
  C1 C10 . 1.542(4) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 C3 . 1.485(5) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C4 . 1.478(4) ?
  C4 C5 . 1.338(4) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.499(4) ?
  C5 C10 . 1.517(4) ?
  C6 C7 . 1.522(3) ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 C8 . 1.524(3) ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 C14 . 1.521(3) ?
  C8 C9 . 1.538(3) ?
  C8 H8 . 1.0000 ?
  C9 C11 . 1.542(3) ?
  C9 C10 . 1.570(3) ?
  C9 H9 . 1.0000 ?
  C10 C19 . 1.542(3) ?
  C11 C12 . 1.535(4) ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C12 C13 . 1.516(3) ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 C17 . 1.515(4) ?
  C13 C18 . 1.540(4) ?
  C13 C14 . 1.545(3) ?
  C14 C15 . 1.541(3) ?
  C14 H14 . 1.0000 ?
  C15 C16 . 1.512(4) ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 C20 . 1.339(3) ?
  C16 C17 . 1.495(4) ?
  C18 H18A . 0.9800 ?
  C18 H18B . 0.9800 ?
  C18 H18C . 0.9800 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
  C20 C21 . 1.457(4) ?
  C20 H20 . 0.9500 ?
  C21 C26 . 1.376(5) ?
  C21 C22 . 1.400(4) ?
  C22 C23 . 1.394(5) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.372(6) ?
  C23 H23 . 0.9500 ?
  C25 C24 . 1.374(5) ?
  C25 C26 . 1.390(4) ?
  C25 H25 . 0.9500 ?
  C26 H26 . 0.9500 ?
  C27A C28A . 1.538(5) ?
  C27A C29A . 1.538(4) ?
  C27A C24 . 1.549(4) ?
  C27A H27A . 1.0000 ?
  C28A H28A . 0.9800 ?
  C28A H28B . 0.9800 ?
  C28A H28C . 0.9800 ?
  C29A H29A . 0.9800 ?
  C29A H29B . 0.9800 ?
  C29A H29C . 0.9800 ?
  C24 C27B . 1.538(4) ?
  C27B C29B . 1.541(5) ?
  C27B C28B . 1.541(5) ?
  C27B H27B . 1.0000 ?
  C28B H28D . 0.9800 ?
  C28B H28E . 0.9800 ?
  C28B H28F . 0.9800 ?
  C29B H29D . 0.9800 ?
  C29B H29E . 0.9800 ?
  C29B H29F . 0.9800 ?
_cod_database_code 2013866