#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011642.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_2011642
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e582
_journal_page_last  e583
_publ_section_title
;
20-Hydroxyimino-5\a-pregna-9(11),16-dien-3\b-yl acetate and
17-oxo-5\a-androst-9(11)-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
  "Novoa de Armas, H\'ector"
  'Peeters, Oswald M.'
  'Blaton, Norbert M.'
  'De Ranter, Camiel J.'
  "Ru\'iz Garcia, Jos\'e A."
  'Reyes Moreno, Mayra'
  'Alvarez Ginarte, Yoanna M.'
_chemical_formula_sum  'C21 H30 O3'
_chemical_formula_weight  330.45
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
_cell_length_a  10.1120(10)
_cell_length_b  7.7821(6)
_cell_length_c  12.0922(9)
_cell_angle_alpha  90.00
_cell_angle_beta  91.730(10)
_cell_angle_gamma  90.00
_cell_volume  951.10(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.154
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
  C1 .3306(5) -.0177(5) .6005(3) .060(2) aniso . . . C
  C2 .3568(5) .0081(6) .7255(3) .065(2) iso . . . C
  C3 .4248(4) .1766(5) .7456(3) .0520(10)
  iso . . . C
  O31 .4420(3) .2112(4) .8638(2) .0590(10)
  aniso . . . O
  C31 .5410(5) .1307(6) .9164(3) .059(2) iso . . . C
  O32 .6162(4) .0348(5) .8717(2) .0860(10)
  iso . . . O
  C32 .5509(5) .1729(8) 1.0366(3) .081(2) aniso . . . C
  C4 .3484(4) .3252(6) .6964(3) .0550(10)
  iso . . . C
  C5 .3235(4) .2991(5) .5725(3) .0470(10)
  aniso . . . C
  C6 .2559(5) .4531(6) .5171(3) .061(2) aniso . . . C
  C7 .2427(5) .4300(6) .3928(3) .0580(10)
  aniso . . . C
  C8 .1782(4) .2615(5) .3559(3) .0480(10)
  aniso . . . C
  C9 .2403(4) .1096(6) .4185(3) .0480(10)
  iso . . . C
  C10 .2506(4) .1281(6) .5448(3) .0480(10)
  iso . . . C
  C11 .2731(5) -.0345(6) .3661(3) .065(2) iso . . . C
  C12 .2553(5) -.0681(7) .2440(3) .073(2) aniso . . . C
  C13 .1519(4) .0543(6) .1944(3) .056(2) iso . . . C
  C14 .1859(4) .2361(6) .2322(3) .0500(10)
  iso . . . C
  C15 .1067(5) .3523(8) .1527(4) .072(2) aniso . . . C
  C16 .1173(5) .2582(8) .0411(4) .084(2) iso . . . C
  O17 .1822(4) -.0350(6) .0030(2) .0880(10)
  aniso . . . O
  C17 .1541(4) .0764(7) .0694(3) .064(2) iso . . . C
  C18 .0128(5) -.0016(9) .2223(4) .093(2) iso . . . C
  C19 .1092(4) .1248(8) .5882(3) .070(2) aniso . . . C
  H1A .4148 -.0279 .5647 .073 iso calc C1 R H
  H1B .2832 -.1249 .5891 .073 iso calc C1 R H
  H2A .27377 .00598 .76351 .048(2) aniso calc C2 R H
  H2B .4119 -.0846 .7544 .060 iso calc C2 R H
  H3 .51210 .17266 .71264 .058(2) aniso calc C3 R H
  H32A .57273 .07101 1.07793 .060(2) aniso calc C32 R H
  H32B .46777 .21741 1.06000 .102(4) aniso calc C32 R H
  H32C .6187 .2577 1.0491 .082 iso calc C32 R H
  H4A .39781 .43065 .70888 .114(4) aniso calc C4 R H
  H4B .2645 .3359 .7326 .091 iso calc C4 R H
  H5 .4109 .2899 .5401 .091 iso calc C5 R H
  H6A .16874 .46812 .54706 .062(3) aniso calc C6 R H
  H6B .30694 .55604 .53345 .048(2) aniso calc C6 R H
  H7A .3300 .4366 .3621 .063 iso calc C7 R H
  H7B .19082 .52455 .36220 .073(3) aniso calc C7 R H
  H8 .0845 .2667 .3741 .090 iso calc C8 R H
  H11 .3102 -.1222 .4090 .090 iso calc C11 R H
  H12A .22721 -.18601 .23193 .085(3) aniso calc C12 R H
  H12B .3388 -.0517 .2080 .104 iso calc C12 R H
  H14 .2790 .2534 .2148 .104 iso calc C14 R H
  H15A .14514 .46632 .14965 .100(3) aniso calc C15 R H
  H15B .01529 .36167 .17418 .052(2) aniso calc C15 R H
  H16A .03354 .26185 -.00007 .094(4) aniso calc C16 R H
  H16B .1847 .3108 -.0033 .116 iso calc C16 R H
  H18A .0055 -.0078 .3011 .116 iso calc C18 R H
  H18B -.0050 -.1126 .1905 .116 iso calc C18 R H
  H18C -.04997 .08014 .19272 .063(3) aniso calc C18 R H
  H19A .0562 .2092 .5496 .087 iso calc C19 R H
  H19B .1117 .1503 .6660 .087 iso calc C19 R H
  H19C .0714 .0129 .5763 .087 iso calc C19 R 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
  O17  .100(3)  .108(3)  .0548(16)  -.012(2)  .0112(16)  -.012(2)
  O31  .0744(18)  .059(2)  .0451(14)  .0073(17)  .0046(13)  -.0105(14)
  O32  .110(3)  .079(2)  .0682(18)  .038(2)  .0028(17)  -.0056(19)
  C1  .097(3)  .034(2)  .048(2)  -.004(3)  .001(2)  .0015(19)
  C2  .097(3)  .046(3)  .051(2)  -.010(3)  -.004(2)  .002(2)
  C3  .068(3)  .047(3)  .0407(19)  -.001(2)  .0051(17)  -.0055(18)
  C4  .067(3)  .040(3)  .057(2)  .003(2)  -.001(2)  -.0098(19)
  C5  .057(2)  .032(2)  .052(2)  .0004(19)  .0052(17)  -.0013(18)
  C6  .078(3)  .039(3)  .066(2)  .005(2)  -.005(2)  .000(2)
  C7  .076(3)  .035(2)  .063(2)  .000(2)  -.003(2)  .0053(19)
  C8  .048(2)  .046(3)  .051(2)  .003(2)  .0058(16)  .0040(18)
  C9  .058(2)  .039(2)  .0481(19)  -.002(2)  .0063(16)  .0002(18)
  C10  .060(2)  .036(2)  .0472(19)  -.006(2)  .0063(17)  -.0031(19)
  C11  .102(4)  .044(3)  .049(2)  .010(3)  .001(2)  -.001(2)
  C12  .114(4)  .054(3)  .051(2)  .008(3)  .005(2)  -.002(2)
  C13  .062(3)  .058(3)  .048(2)  -.014(2)  .0056(18)  .000(2)
  C14  .048(2)  .056(3)  .048(2)  -.003(2)  .0013(16)  .0062(19)
  C15  .074(3)  .075(4)  .068(3)  .016(3)  -.007(2)  .013(3)
  C16  .085(3)  .108(5)  .058(3)  .007(4)  -.005(2)  .017(3)
  C17  .051(2)  .087(4)  .054(2)  -.012(3)  .0025(19)  .002(3)
  C18  .094(4)  .119(5)  .067(3)  -.058(4)  .022(2)  -.018(3)
  C19  .063(3)  .088(4)  .059(2)  -.021(3)  .0148(19)  -.007(3)
  C31  .083(3)  .045(3)  .050(2)  .001(3)  .002(2)  -.001(2)
  C32  .116(4)  .077(4)  .049(2)  .006(3)  -.001(2)  -.005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O17 C17 . . 1.221(6) yes
  O31 C3 . . 1.461(4) yes
  O31 C31 . . 1.326(6) yes
  O32 C31 . . 1.205(6) yes
  C1 C2 . . 1.540(5) no
  C1 C10 . . 1.537(6) no
  C2 C3 . . 1.497(6) no
  C3 C4 . . 1.503(6) no
  C4 C5 . . 1.527(5) no
  C5 C6 . . 1.525(6) no
  C5 C10 . . 1.553(6) no
  C6 C7 . . 1.516(5) no
  C7 C8 . . 1.526(6) no
  C8 C9 . . 1.528(6) no
  C8 C14 . . 1.513(5) no
  C9 C10 . . 1.534(5) no
  C9 C11 . . 1.335(6) no
  C10 C19 . . 1.539(6) no
  C11 C12 . . 1.505(5) no
  C12 C13 . . 1.525(7) no
  C13 C14 . . 1.522(6) no
  C13 C17 . . 1.522(5) no
  C13 C18 . . 1.520(7) no
  C14 C15 . . 1.529(6) no
  C15 C16 . . 1.542(7) no
  C16 C17 . . 1.500(8) no
  C31 C32 . . 1.491(5) no
  C1 H1A . .  .9698 no
  C1 H1B . .  .9702 no
  C2 H2A . .  .9694 no
  C2 H2B . .  .9704 no
  C3 H3 . .  .9799 no
  C4 H4A . .  .9700 no
  C4 H4B . .  .9694 no
  C5 H5 . .  .9799 no
  C6 H6A . .  .9700 no
  C6 H6B . .  .9701 no
  C7 H7A . .  .9695 no
  C7 H7B . .  .9699 no
  C8 H8 . .  .9800 no
  C11 H11 . .  .9301 no
  C12 H12A . .  .9695 no
  C12 H12B . .  .9704 no
  C14 H14 . .  .9802 no
  C15 H15A . .  .9699 no
  C15 H15B . .  .9704 no
  C16 H16A . .  .9699 no
  C16 H16B . .  .9705 no
  C18 H18A . .  .9596 no
  C18 H18B . .  .9603 no
  C18 H18C . .  .9601 no
  C19 H19A . .  .9605 no
  C19 H19B . .  .9594 no
  C19 H19C . .  .9600 no
  C32 H32A . .  .9601 no
  C32 H32B . .  .9594 no
  C32 H32C . .  .9599 no
_cod_database_code 2011642