#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008420.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_2008420
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  637
_journal_page_last  639
_publ_section_title
;
3,17-Dioxo-4-oxaandrostane-5\a-carbaldehyde
;
_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.'
  'Tavares da Silva, E. J.'
  'S\'a e Melo, M. L.'
  'Campos Neves, A. S.'
_chemical_formula_moiety  'C19 H26 O4'
_chemical_formula_sum  'C19 H26 O4'
_chemical_formula_weight  318.40
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.893(4)
_cell_length_b  18.222(8)
_cell_length_c  6.981(3)
_cell_angle_alpha  90.00
_cell_angle_beta  108.05(5)
_cell_angle_gamma  90.00
_cell_volume  833.8(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.268
_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 -0.1218(4) 0.65798(14) -0.3169(4) 0.0686(6) Uani d . 1 . . O
  O4 0.0449(3) 0.58084(10) -0.0841(3) 0.0483(5) Uani d . 1 . . O
  O17 0.4237(3) 0.11258(12) 0.0338(4) 0.0682(7) Uani d . 1 . . O
  C1 -0.1467(5) 0.45590(17) -0.3364(4) 0.0541(8) Uani d . 1 . . C
  H1A -0.1481 0.4344 -0.4639 0.081 Uiso calc R 1 . . H
  H1B -0.2344 0.4265 -0.2819 0.081 Uiso calc R 1 . . H
  C2 -0.2312(5) 0.5340(2) -0.3729(5) 0.0630(9) Uani d . 1 . . C
  H2A -0.2632 0.5443 -0.5156 0.095 Uiso calc R 1 . . H
  H2B -0.3588 0.5350 -0.3416 0.095 Uiso calc R 1 . . H
  C3 -0.1007(5) 0.59560(18) -0.2596(4) 0.0512(7) Uani d . 1 . . C
  C5 0.0763(4) 0.50541(16) -0.0132(4) 0.0395(6) Uani d . 1 . . C
  C6 0.2780(4) 0.50545(16) 0.1557(4) 0.0438(6) Uani d . 1 . . C
  H6A 0.2652 0.5349 0.2669 0.066 Uiso calc R 1 . . H
  H6B 0.3828 0.5273 0.1079 0.066 Uiso calc R 1 . . H
  C7 0.3410(4) 0.42754(17) 0.2289(4) 0.0473(7) Uani d . 1 . . C
  H7A 0.4759 0.4288 0.3272 0.071 Uiso calc R 1 . . H
  H7B 0.2469 0.4087 0.2956 0.071 Uiso calc R 1 . . H
  C8 0.3434(4) 0.37573(15) 0.0587(4) 0.0380(6) Uani d . 1 . . C
  H8 0.4468 0.3926 -0.0011 0.057 Uiso calc R 1 . . H
  C9 0.1325(4) 0.37558(15) -0.1062(4) 0.0405(6) Uani d . 1 . . C
  H9 0.0327 0.3610 -0.0394 0.061 Uiso calc R 1 . . H
  C10 0.0722(4) 0.45387(15) -0.1900(4) 0.0384(6) Uani d . 1 . . C
  C11 0.1190(6) 0.31813(18) -0.2708(5) 0.0632(9) Uani d . 1 . . C
  H11A 0.2061 0.3333 -0.3493 0.095 Uiso calc R 1 . . H
  H11B -0.0201 0.3164 -0.3606 0.095 Uiso calc R 1 . . H
  C12 0.1823(6) 0.24075(19) -0.1868(5) 0.0627(9) Uani d . 1 . . C
  H12A 0.0861 0.2224 -0.1221 0.094 Uiso calc R 1 . . H
  H12B 0.1815 0.2076 -0.2959 0.094 Uiso calc R 1 . . H
  C13 0.3950(5) 0.24384(17) -0.0351(4) 0.0494(7) Uani d . 1 . . C
  C14 0.3940(4) 0.29758(15) 0.1338(4) 0.0414(6) Uani d . 1 . . C
  H14 0.2831 0.2817 0.1845 0.062 Uiso calc R 1 . . H
  C15 0.5928(5) 0.28149(19) 0.3020(5) 0.0555(8) Uani d . 1 . . C
  H15A 0.5856 0.2981 0.4317 0.083 Uiso calc R 1 . . H
  H15B 0.7086 0.3045 0.2752 0.083 Uiso calc R 1 . . H
  C16 0.6056(5) 0.1975(2) 0.2943(6) 0.0657(9) Uani d . 1 . . C
  H16A 0.7448 0.1820 0.3122 0.079 Uiso calc R 1 . . H
  H16B 0.5601 0.1754 0.3994 0.079 Uiso calc R 1 . . H
  C17 0.4674(5) 0.17507(18) 0.0885(5) 0.0542(7) Uani d . 1 . . C
  C18 0.5625(7) 0.2607(2) -0.1336(6) 0.0777(11) Uani d . 1 . . C
  H18A 0.5745 0.2202 -0.2170 0.117 Uiso calc R 1 . . H
  H18B 0.6904 0.2682 -0.0303 0.117 Uiso calc R 1 . . H
  H18C 0.5265 0.3042 -0.2144 0.117 Uiso calc R 1 . . H
  C19 0.2190(5) 0.48341(18) -0.2989(4) 0.0524(7) Uani d . 1 . . C
  H19A 0.2294 0.4485 -0.3982 0.079 Uiso calc R 1 . . H
  H19B 0.3512 0.4911 -0.2028 0.079 Uiso calc R 1 . . H
  H19C 0.1678 0.5291 -0.3635 0.079 Uiso calc R 1 . . H
  C51 -0.0870(5) 0.49239(14) 0.0803(5) 0.0617(9) Uani d D 1 . . C
  H20A -0.116(5) 0.5360(15) 0.149(6) 0.074 Uiso d PD 0.842(7) . . H
  O51A -0.1525(5) 0.43750(16) 0.1292(6) 0.0872(12) Uani d PD 0.842(7) . . O
  H20B -0.170(7) 0.453(4) 0.00(2) 0.105 Uiso d PD 0.158(7) . . H
  O51B -0.137(2) 0.5227(7) 0.2096(16) 0.067(5) Uiso d PD 0.158(7) . . O
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 0.0762(15) 0.0563(14) 0.0736(14) 0.0070(11) 0.0235(12) 0.0215(12)
  O4 0.0586(12) 0.0381(11) 0.0472(10) 0.0013(9) 0.0151(9) 0.0001(8)
  O17 0.0673(14) 0.0434(14) 0.0983(17) 0.0021(10) 0.0321(13) -0.0081(12)
  C1 0.0524(16) 0.0513(19) 0.0472(15) -0.0019(14) -0.0013(13) -0.0011(13)
  C2 0.0544(17) 0.064(2) 0.0604(18) 0.0031(16) 0.0029(14) 0.0034(17)
  C3 0.0547(16) 0.0532(17) 0.0509(15) 0.0056(13) 0.0237(13) 0.0083(14)
  C5 0.0434(13) 0.0397(14) 0.0371(12) -0.0008(11) 0.0151(10) 0.0007(11)
  C6 0.0514(15) 0.0413(14) 0.0359(12) -0.0053(12) 0.0096(11) -0.0092(11)
  C7 0.0531(15) 0.0496(16) 0.0328(12) -0.0011(13) 0.0039(11) -0.0040(12)
  C8 0.0397(12) 0.0385(13) 0.0336(12) -0.0055(11) 0.0084(10) -0.0045(11)
  C9 0.0415(14) 0.0404(14) 0.0360(12) -0.0037(11) 0.0068(11) -0.0064(11)
  C10 0.0413(13) 0.0409(14) 0.0317(12) -0.0043(11) 0.0093(10) -0.0041(10)
  C11 0.084(2) 0.0459(18) 0.0453(15) 0.0017(16) -0.0011(15) -0.0188(13)
  C12 0.076(2) 0.0434(17) 0.0561(17) -0.0017(16) 0.0025(15) -0.0184(15)
  C13 0.0570(16) 0.0384(15) 0.0545(16) -0.0001(13) 0.0196(13) -0.0069(13)
  C14 0.0398(13) 0.0414(15) 0.0413(13) -0.0034(11) 0.0101(11) -0.0021(11)
  C15 0.0493(16) 0.0519(18) 0.0562(17) 0.0009(14) 0.0031(13) 0.0032(14)
  C16 0.0597(19) 0.053(2) 0.078(2) 0.0118(15) 0.0121(17) 0.0048(17)
  C17 0.0506(15) 0.0465(17) 0.0708(19) 0.0057(13) 0.0267(14) -0.0025(14)
  C18 0.102(3) 0.065(2) 0.089(2) 0.002(2) 0.065(2) -0.0060(19)
  C19 0.0606(18) 0.0573(18) 0.0441(14) -0.0022(14) 0.0231(13) -0.0007(13)
  C51 0.0551(17) 0.065(2) 0.074(2) 0.0159(15) 0.0335(16) 0.0291(17)
  O51A 0.088(2) 0.083(2) 0.114(3) -0.0111(18) 0.0656(19) 0.0054(19)
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 . 1.199(4) yes
  O4 C3 . 1.349(4) yes
  O4 C5 . 1.454(3) yes
  O17 C17 . 1.209(4) yes
  C1 C2 . 1.530(5) ?
  C1 C10 . 1.539(4) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.501(5) yes
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C5 C51 . 1.485(4) yes
  C5 C6 . 1.519(4) ?
  C5 C10 . 1.544(4) ?
  C6 C7 . 1.526(4) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.522(4) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C14 . 1.520(4) ?
  C8 C9 . 1.550(4) ?
  C8 H8 . 0.9800 ?
  C9 C11 . 1.536(4) ?
  C9 C10 . 1.549(4) ?
  C9 H9 . 0.9800 ?
  C10 C19 . 1.538(4) ?
  C11 C12 . 1.538(5) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 C13 . 1.521(4) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C17 . 1.516(4) yes
  C13 C14 . 1.535(4) ?
  C13 C18 . 1.546(5) ?
  C14 C15 . 1.531(4) ?
  C14 H14 . 0.9800 ?
  C15 C16 . 1.536(5) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C17 . 1.513(5) yes
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C18 H18A . 0.9600 ?
  C18 H18B . 0.9600 ?
  C18 H18C . 0.9600 ?
  C19 H19A . 0.9600 ?
  C19 H19B . 0.9600 ?
  C19 H19C . 0.9600 ?
  C51 O51A . 1.190(2) yes
  C51 O51B . 1.198(2) yes
  C51 H20A . 0.981(5) ?
  C51 H20B . 0.980(5) ?
  O51A O51B . 1.644(12) ?