#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/20/2012000.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_2012000
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  587
_journal_page_last  589
_publ_section_title
;
16\a,17\a-Epoxy-20-oxopregn-5-en-3\b-yl acetate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Andrade, L. C. R.'
  'Paix\~ao, J. A.'
  'de Almeida, M. J. M.'
  'Martins, R. M. L. M.'
  'Soares, H. I. M.'
  'Morais, G. J. R.'
  'Moreno, M. J. S. M.'
  "S\'a e Melo, M. L."
  'Campos Neves, A. S.'
_chemical_formula_moiety  'C23 H32 O4'
_chemical_formula_sum  'C23 H32 O4'
_chemical_formula_weight  372.49
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.5950(7)
_cell_length_b  9.9731(9)
_cell_length_c  13.7266(9)
_cell_angle_alpha  90
_cell_angle_beta  98.967(6)
_cell_angle_gamma  90
_cell_volume  1027.02(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.205
_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
  O3 1.5530(2)  .19743(19)  .67466(11)  .0506(4) Uani d . 1 . . O
  O16  .4637(2)  .0246(2)  .15074(14)  .0570(5) Uani d . 1 . . O
  O20  .3171(3)  .3518(3)  .10896(19)  .0780(7) Uani d . 1 . . O
  O22 1.4259(3)  .1561(3)  .80778(15)  .0835(7) Uani d . 1 . . O
  C1 1.0933(3)  .2786(3)  .53749(16)  .0464(6) Uani d . 1 . . C
  H1A 1.0186  .3573  .5387  .056 Uiso calc R 1 . . H
  H1B 1.0289  .2027  .5586  .056 Uiso calc R 1 . . H
  C2 1.2634(3)  .2987(3)  .61098(17)  .0486(6) Uani d . 1 . . C
  H2A 1.3250  .3783  .5936  .058 Uiso calc R 1 . . H
  H2B 1.2337  .3114  .6766  .058 Uiso calc R 1 . . H
  C3 1.3831(3)  .1785(3)  .61046(16)  .0436(5) Uani d . 1 . . C
  H3 1.3232  .0988  .6313  .052 Uiso calc R 1 . . H
  C4 1.4283(3)  .1565(3)  .50818(16)  .0472(6) Uani d . 1 . . C
  H4A 1.4990  .0756  .5080  .057 Uiso calc R 1 . . H
  H4B 1.4998  .2311  .4912  .057 Uiso calc R 1 . . H
  C5 1.2633(3)  .1441(2)  .43109(15)  .0376(5) Uani d . 1 . . C
  C6 1.2466(3)  .0431(2)  .36724(16)  .0417(5) Uani d . 1 . . C
  H6 1.3363  -.0212  .3744  .050 Uiso calc R 1 . . H
  C7 1.0949(3)  .0245(2)  .28482(16)  .0390(5) Uani d . 1 . . C
  H7A 1.0253  -.0525  .2991  .047 Uiso calc R 1 . . H
  H7B 1.1422  .0058  .2246  .047 Uiso calc R 1 . . H
  C8  .9725(3)  .1471(2)  .26831(14)  .0333(4) Uani d . 1 . . C
  H8 1.0261  .2142  .2298  .040 Uiso calc R 1 . . H
  C9  .9460(3)  .2083(2)  .36816(15)  .0333(4) Uani d . 1 . . C
  H9  .9001  .1361  .4056  .040 Uiso calc R 1 . . H
  C10 1.1244(3)  .2542(2)  .43003(15)  .0344(5) Uani d . 1 . . C
  C11  .8026(3)  .3193(3)  .35604(17)  .0437(5) Uani d . 1 . . C
  H11A  .7788  .3448  .4209  .052 Uiso calc R 1 . . H
  H11B  .8501  .3974  .3270  .052 Uiso calc R 1 . . H
  C12  .6268(3)  .2802(3)  .29258(16)  .0433(5) Uani d . 1 . . C
  H12A  .5678  .2120  .3262  .052 Uiso calc R 1 . . H
  H12B  .5491  .3579  .2827  .052 Uiso calc R 1 . . H
  C13  .6600(3)  .2269(2)  .19320(16)  .0369(5) Uani d . 1 . . C
  C14  .7899(3)  .1079(2)  .21333(15)  .0361(5) Uani d . 1 . . C
  H14  .7380  .0489  .2584  .043 Uiso calc R 1 . . H
  C15  .7708(3)  .0318(3)  .11516(18)  .0502(6) Uani d . 1 . . C
  H15A  .8433  .0718  .0707  .060 Uiso calc R 1 . . H
  H15B  .8033  -.0618  .1252  .060 Uiso calc R 1 . . H
  C16  .5740(3)  .0475(3)  .07665(19)  .0535(6) Uani d . 1 . . C
  H16  .5281  .0285  .0073  .064 Uiso calc R 1 . . H
  C17  .5033(3)  .1621(3)  .12665(16)  .0441(5) Uani d . 1 . . C
  C18  .7303(3)  .3378(3)  .13111(19)  .0490(6) Uani d . 1 . . C
  H18A  .6519  .4138  .1271  .074 Uiso calc R 1 . . H
  H18B  .7352  .3044  .0660  .074 Uiso calc R 1 . . H
  H18C  .8475  .3642  .1616  .074 Uiso calc R 1 . . H
  C19 1.1949(3)  .3832(3)  .3882(2)  .0504(6) Uani d . 1 . . C
  H19A 1.3158  .3984  .4188  .076 Uiso calc R 1 . . H
  H19B 1.1223  .4578  .4015  .076 Uiso calc R 1 . . H
  H19C 1.1907  .3740  .3183  .076 Uiso calc R 1 . . H
  C20  .3383(3)  .2374(3)  .08382(19)  .0513(6) Uani d . 1 . . C
  C21  .2023(4)  .1679(4)  .0106(2)  .0676(9) Uani d . 1 . . C
  H21A  .0922  .2167  .0034  .101 Uiso calc R 1 . . H
  H21B  .1837  .0787  .0333  .101 Uiso calc R 1 . . H
  H21C  .2439  .1635  -.0519  .101 Uiso calc R 1 . . H
  C22 1.5549(4)  .1808(3)  .77120(19)  .0574(7) Uani d . 1 . . C
  C23 1.7391(5)  .1959(4)  .8273(2)  .0805(10) Uani d . 1 . . C
  H23A 1.7354  .2511  .8842  .121 Uiso calc R 1 . . H
  H23B 1.8143  .2371  .7857  .121 Uiso calc R 1 . . H
  H23C 1.7858  .1092  .8478  .121 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
  O3  .0538(10)  .0543(11)  .0403(8)  -.0046(9)  -.0034(7)  .0044(8)
  O16  .0505(10)  .0507(11)  .0689(11)  -.0132(9)  .0066(9)  -.0025(9)
  O20  .0592(13)  .0791(17)  .0884(16)  .0169(12)  -.0117(11)  -.0072(13)
  O22  .0988(17)  .099(2)  .0525(11)  -.0202(16)  .0128(11)  .0134(13)
  C1  .0448(12)  .0509(14)  .0436(12)  .0048(11)  .0068(10)  -.0148(11)
  C2  .0531(13)  .0485(15)  .0428(12)  .0027(12)  .0031(10)  -.0148(11)
  C3  .0465(12)  .0417(13)  .0403(11)  -.0048(11)  -.0003(9)  -.0004(10)
  C4  .0432(12)  .0531(15)  .0437(11)  .0096(12)  .0022(9)  -.0041(12)
  C5  .0371(11)  .0386(12)  .0375(10)  .0039(10)  .0072(8)  -.0002(9)
  C6  .0439(12)  .0366(12)  .0444(11)  .0114(10)  .0060(9)  -.0021(10)
  C7  .0439(11)  .0325(12)  .0413(11)  .0047(10)  .0090(9)  -.0048(9)
  C8  .0352(10)  .0294(10)  .0359(10)  .0007(9)  .0073(8)  -.0015(8)
  C9  .0354(10)  .0289(11)  .0365(10)  .0005(8)  .0085(8)  -.0021(8)
  C10  .0359(11)  .0285(11)  .0389(10)  .0016(9)  .0057(8)  -.0037(9)
  C11  .0433(12)  .0422(13)  .0451(12)  .0075(11)  .0050(9)  -.0108(10)
  C12  .0370(11)  .0483(14)  .0454(12)  .0067(11)  .0084(9)  -.0043(11)
  C13  .0327(10)  .0390(13)  .0387(11)  .0001(9)  .0041(8)  -.0004(9)
  C14  .0408(11)  .0330(11)  .0348(10)  -.0022(9)  .0069(9)  -.0025(8)
  C15  .0500(13)  .0513(15)  .0473(13)  .0023(12)  .0008(11)  -.0129(12)
  C16  .0491(13)  .0589(17)  .0508(13)  -.0052(13)  .0025(11)  -.0152(13)
  C17  .0413(12)  .0493(14)  .0418(11)  -.0052(11)  .0066(9)  .0015(11)
  C18  .0493(14)  .0458(15)  .0516(13)  -.0001(11)  .0066(11)  .0113(11)
  C19  .0472(13)  .0338(12)  .0678(15)  -.0081(11)  .0018(12)  .0032(12)
  C20  .0401(13)  .0647(19)  .0486(13)  .0013(12)  .0055(10)  .0039(13)
  C21  .0418(13)  .095(3)  .0626(16)  -.0057(17)  -.0034(12)  .0013(18)
  C22  .0791(19)  .0458(16)  .0427(12)  -.0096(15)  -.0047(12)  .0069(12)
  C23  .093(2)  .082(2)  .0565(16)  -.014(2)  -.0208(16)  .0140(17)
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 C22 . 1.333(3) yes
  O3 C3 . 1.457(3) yes
  O16 C16 . 1.433(3) yes
  O16 C17 . 1.453(3) yes
  O20 C20 . 1.209(4) yes
  O22 C22 . 1.194(4) yes
  C1 C2 . 1.523(3) ?
  C1 C10 . 1.549(3) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.505(4) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 C4 . 1.512(3) ?
  C3 H3 .  .9800 ?
  C4 C5 . 1.514(3) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C6 . 1.328(3) ?
  C5 C10 . 1.521(3) ?
  C6 C7 . 1.495(3) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.531(3) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C14 . 1.523(3) ?
  C8 C9 . 1.542(3) ?
  C8 H8 .  .9800 ?
  C9 C11 . 1.543(3) ?
  C9 C10 . 1.552(3) ?
  C9 H9 .  .9800 ?
  C10 C19 . 1.539(3) ?
  C11 C12 . 1.527(3) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 C13 . 1.521(3) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C17 . 1.526(3) ?
  C13 C14 . 1.541(3) ?
  C13 C18 . 1.542(3) ?
  C14 C15 . 1.534(3) ?
  C14 H14 .  .9800 ?
  C15 C16 . 1.514(3) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.477(4) yes
  C16 H16 .  .9800 ?
  C17 C20 . 1.500(4) ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 C21 . 1.495(4) ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 C23 . 1.495(4) ?
  C23 H23A .  .9600 ?
  C23 H23B .  .9600 ?
  C23 H23C .  .9600 ?
_cod_database_code 2012000