#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008907.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_2008907
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1570
_journal_page_last  1572
_publ_section_title
;
Cholest-5-ene-3\b,4\b-diyl diacetate
;
_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
  'Kennedy, Alan R. '
  'Pitt, Andrew R.'
  'Suckling, Colin J.'
  'Suckling, Keith E.'
  'Thomas, Michael '
_chemical_name_common  'Cholest-5-enyl-3\b,4\b-diacetate'
_chemical_formula_sum  'C31 H50 O4'
_chemical_formula_weight  486.71
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.293(3)
_cell_length_b  10.255(2)
_cell_length_c  22.172(5)
_cell_angle_alpha  90.00
_cell_angle_beta  96.17(3)
_cell_angle_gamma  90.00
_cell_volume  1422.5(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  123
_exptl_crystal_density_diffrn  1.136
_diffrn_ambient_temperature  123
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 1.5078(4) 0.4650(3) 0.44541(12) 0.0423(7) Uani d . 1 . . O
  O2 1.5054(3) 0.2470(3) 0.43544(9) 0.0276(5) Uani d . 1 . . O
  O3 1.0521(4) 0.2845(4) 0.47641(11) 0.0383(6) Uani d . 1 . . O
  O4 1.0971(3) 0.1618(3) 0.39434(9) 0.0242(5) Uani d . 1 . . O
  C1 1.5778(6) 0.3310(5) 0.53395(15) 0.0373(9) Uani d . 1 . . C
  H1A 1.5777 0.4127 0.5569 0.056 Uiso calc R 1 . . H
  H1B 1.7191 0.2901 0.5411 0.056 Uiso calc R 1 . . H
  H1C 1.4698 0.2719 0.5473 0.056 Uiso calc R 1 . . H
  C2 1.5278(5) 0.3587(4) 0.46823(15) 0.0314(8) Uani d . 1 . . C
  C3 0.9539(6) 0.0592(4) 0.47537(16) 0.0334(8) Uani d . 1 . . C
  H3A 1.0528 0.0289 0.5097 0.050 Uiso calc R 1 . . H
  H3B 0.9406 -0.0077 0.4436 0.050 Uiso calc R 1 . . H
  H3C 0.8134 0.0758 0.4891 0.050 Uiso calc R 1 . . H
  C4 1.0372(5) 0.1814(4) 0.45077(14) 0.0257(7) Uani d . 1 . . C
  C5 1.4284(5) 0.2595(4) 0.37184(13) 0.0262(7) Uani d . 1 . . C
  H5 1.4929 0.3392 0.3552 0.031 Uiso calc R 1 . . H
  C6 1.5001(5) 0.1405(4) 0.33888(14) 0.0274(7) Uani d . 1 . . C
  H6A 1.4395 0.0606 0.3554 0.033 Uiso calc R 1 . . H
  H6B 1.6579 0.1336 0.3446 0.033 Uiso calc R 1 . . H
  C7 1.4228(5) 0.1537(4) 0.27137(13) 0.0261(7) Uani d . 1 . . C
  H7A 1.4697 0.0759 0.2499 0.031 Uiso calc R 1 . . H
  H7B 1.4925 0.2308 0.2552 0.031 Uiso calc R 1 . . H
  C8 1.1772(5) 0.1681(4) 0.25700(13) 0.0222(6) Uani d . 1 . . C
  C9 1.0987(5) 0.2730(4) 0.29848(13) 0.0212(7) Uani d . 1 . . C
  C10 1.1865(5) 0.2736(4) 0.36476(14) 0.0234(7) Uani d . 1 . . C
  H10 1.1452 0.3563 0.3843 0.028 Uiso calc R 1 . . H
  C11 1.0675(5) 0.0371(4) 0.26839(15) 0.0253(7) Uani d . 1 . . C
  H11A 1.0862 0.0173 0.3119 0.038 Uiso calc R 1 . . H
  H11B 1.1320 -0.0323 0.2461 0.038 Uiso calc R 1 . . H
  H11C 0.9147 0.0433 0.2545 0.038 Uiso calc R 1 . . H
  C12 1.1292(5) 0.2130(4) 0.18969(14) 0.0215(7) Uani d . 1 . . C
  H12 1.2254 0.2889 0.1844 0.026 Uiso calc R 1 . . H
  C13 0.8977(4) 0.2637(4) 0.17549(13) 0.0195(6) Uani d . 1 . . C
  H13 0.7961 0.1935 0.1849 0.023 Uiso calc R 1 . . H
  C14 0.8649(5) 0.3822(4) 0.21485(14) 0.0249(7) Uani d . 1 . . C
  H14A 0.9287 0.4595 0.1970 0.030 Uiso calc R 1 . . H
  H14B 0.7098 0.3984 0.2146 0.030 Uiso calc R 1 . . H
  C15 0.9617(5) 0.3664(4) 0.27889(14) 0.0235(7) Uani d . 1 . . C
  H15 0.9225 0.4277 0.3078 0.028 Uiso calc R 1 . . H
  C16 1.1833(5) 0.1086(4) 0.14365(14) 0.0246(7) Uani d . 1 . . C
  H16A 1.3383 0.0900 0.1504 0.029 Uiso calc R 1 . . H
  H16B 1.1067 0.0273 0.1518 0.029 Uiso calc R 1 . . H
  C17 1.1268(5) 0.1453(4) 0.07705(14) 0.0248(7) Uani d . 1 . . C
  H17A 1.1536 0.0697 0.0512 0.030 Uiso calc R 1 . . H
  H17B 1.2199 0.2178 0.0665 0.030 Uiso calc R 1 . . H
  C18 0.8917(5) 0.1868(4) 0.06430(13) 0.0210(7) Uani d . 1 . . C
  C19 0.8568(5) 0.2978(4) 0.10863(13) 0.0199(7) Uani d . 1 . . C
  H19 0.9631 0.3669 0.1013 0.024 Uiso calc R 1 . . H
  C20 0.7460(5) 0.0683(4) 0.07172(14) 0.0245(7) Uani d . 1 . . C
  H20A 0.7804 -0.0013 0.0441 0.037 Uiso calc R 1 . . H
  H20B 0.5962 0.0941 0.0621 0.037 Uiso calc R 1 . . H
  H20C 0.7686 0.0368 0.1137 0.037 Uiso calc R 1 . . H
  C21 0.8250(5) 0.2570(4) 0.00326(13) 0.0219(6) Uani d . 1 . . C
  H21 0.9335 0.3271 -0.0002 0.026 Uiso calc R 1 . . H
  C22 0.6156(5) 0.3275(4) 0.01601(14) 0.0267(7) Uani d . 1 . . C
  H22A 0.4898 0.2719 0.0038 0.032 Uiso calc R 1 . . H
  H22B 0.5994 0.4106 -0.0068 0.032 Uiso calc R 1 . . H
  C23 0.6366(5) 0.3535(4) 0.08550(14) 0.0249(7) Uani d . 1 . . C
  H23A 0.6298 0.4481 0.0941 0.030 Uiso calc R 1 . . H
  H23B 0.5219 0.3086 0.1047 0.030 Uiso calc R 1 . . H
  C24 0.8117(5) 0.1793(4) -0.05678(13) 0.0262(7) Uani d . 1 . . C
  H24 0.7487 0.0919 -0.0495 0.031 Uiso calc R 1 . . H
  C25 0.6681(5) 0.2466(5) -0.10818(13) 0.0307(7) Uani d . 1 . . C
  H25A 0.5230 0.2564 -0.0954 0.037 Uiso calc R 1 . . H
  H25B 0.7247 0.3352 -0.1141 0.037 Uiso calc R 1 . . H
  C26 0.6504(6) 0.1746(5) -0.16881(14) 0.0373(8) Uani d . 1 . . C
  H26A 0.6099 0.0828 -0.1623 0.045 Uiso calc R 1 . . H
  H26B 0.7919 0.1746 -0.1845 0.045 Uiso calc R 1 . . H
  C27 0.4861(6) 0.2362(5) -0.21606(15) 0.0389(9) Uani d . 1 . . C
  H27A 0.5281 0.3280 -0.2220 0.047 Uiso calc R 1 . . H
  H27B 0.3462 0.2373 -0.1995 0.047 Uiso calc R 1 . . H
  C28 0.4568(7) 0.1695(5) -0.27821(16) 0.0445(10) Uani d . 1 . . C
  H28 0.4146 0.0769 -0.2719 0.053 Uiso calc R 1 . . H
  C29 0.2778(7) 0.2338(7) -0.31921(17) 0.0662(15) Uani d . 1 . . C
  H29A 0.3174 0.3240 -0.3274 0.099 Uiso calc R 1 . . H
  H29B 0.1464 0.2332 -0.2992 0.099 Uiso calc R 1 . . H
  H29C 0.2543 0.1857 -0.3575 0.099 Uiso calc R 1 . . H
  C30 0.6610(7) 0.1682(5) -0.30906(17) 0.0479(10) Uani d . 1 . . C
  H30A 0.6331 0.1271 -0.3490 0.072 Uiso calc R 1 . . H
  H30B 0.7713 0.1187 -0.2842 0.072 Uiso calc R 1 . . H
  H30C 0.7103 0.2579 -0.3138 0.072 Uiso calc R 1 . . H
  C31 1.0365(6) 0.1580(5) -0.07553(15) 0.0387(9) Uani d . 1 . . C
  H31A 1.0283 0.1009 -0.1111 0.058 Uiso calc R 1 . . H
  H31B 1.1271 0.1174 -0.0420 0.058 Uiso calc R 1 . . H
  H31C 1.0978 0.2422 -0.0854 0.058 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 0.0538(17) 0.0384(16) 0.0336(14) -0.0061(13) -0.0003(12) -0.0050(12)
  O2 0.0244(12) 0.0356(13) 0.0222(11) 0.0004(11) -0.0008(9) 0.0011(10)
  O3 0.0495(16) 0.0341(14) 0.0344(14) -0.0036(12) 0.0193(11) -0.0068(12)
  O4 0.0260(12) 0.0240(11) 0.0234(11) 0.0002(10) 0.0063(9) 0.0025(10)
  C1 0.0305(19) 0.053(2) 0.0285(19) 0.0024(17) 0.0034(15) -0.0034(17)
  C2 0.0228(17) 0.041(2) 0.0307(19) -0.0022(16) 0.0048(14) -0.0038(17)
  C3 0.0325(19) 0.0305(18) 0.039(2) 0.0004(16) 0.0113(16) 0.0087(16)
  C4 0.0197(16) 0.0303(19) 0.0275(17) 0.0051(14) 0.0048(13) 0.0024(16)
  C5 0.0301(17) 0.0288(17) 0.0199(15) -0.0006(15) 0.0028(13) 0.0023(14)
  C6 0.0193(16) 0.0336(19) 0.0295(17) 0.0055(14) 0.0034(13) 0.0013(15)
  C7 0.0197(16) 0.0339(19) 0.0245(16) 0.0068(15) 0.0012(13) -0.0021(15)
  C8 0.0190(15) 0.0244(16) 0.0235(15) 0.0029(14) 0.0037(12) -0.0005(14)
  C9 0.0198(15) 0.0232(17) 0.0219(16) -0.0051(13) 0.0079(12) -0.0031(13)
  C10 0.0224(16) 0.0217(17) 0.0273(16) -0.0011(13) 0.0077(13) 0.0001(14)
  C11 0.0249(17) 0.0244(17) 0.0274(17) 0.0020(14) 0.0071(13) 0.0004(14)
  C12 0.0162(15) 0.0256(17) 0.0228(16) 0.0006(12) 0.0027(12) 0.0012(12)
  C13 0.0155(14) 0.0197(16) 0.0239(15) -0.0001(13) 0.0052(11) 0.0020(13)
  C14 0.0220(16) 0.0263(18) 0.0265(17) 0.0068(14) 0.0037(13) -0.0008(14)
  C15 0.0233(16) 0.0248(17) 0.0234(16) 0.0022(14) 0.0067(13) -0.0044(14)
  C16 0.0195(16) 0.0290(17) 0.0254(17) 0.0067(13) 0.0033(13) -0.0016(14)
  C17 0.0195(16) 0.0300(18) 0.0254(16) -0.0005(14) 0.0046(12) -0.0037(14)
  C18 0.0181(15) 0.0255(17) 0.0197(15) -0.0017(13) 0.0030(12) 0.0007(13)
  C19 0.0166(15) 0.0180(15) 0.0254(16) -0.0037(12) 0.0034(12) -0.0027(13)
  C20 0.0258(17) 0.0239(17) 0.0247(16) -0.0026(14) 0.0073(13) -0.0009(13)
  C21 0.0188(15) 0.0231(16) 0.0236(15) -0.0027(14) 0.0018(12) 0.0023(14)
  C22 0.0191(16) 0.0340(19) 0.0271(17) 0.0015(13) 0.0030(13) 0.0023(14)
  C23 0.0178(15) 0.0274(17) 0.0294(17) 0.0029(14) 0.0022(12) 0.0010(14)
  C24 0.0310(18) 0.0240(17) 0.0233(16) -0.0031(14) 0.0018(13) -0.0009(14)
  C25 0.0295(18) 0.041(2) 0.0212(16) -0.0007(16) 0.0014(13) 0.0028(15)
  C26 0.046(2) 0.041(2) 0.0244(17) -0.0079(19) -0.0005(15) 0.0013(17)
  C27 0.0300(18) 0.059(2) 0.0277(18) -0.0068(19) 0.0008(15) 0.0005(18)
  C28 0.053(2) 0.051(2) 0.0271(18) -0.027(2) -0.0055(16) 0.0082(19)
  C29 0.041(2) 0.125(5) 0.031(2) -0.009(3) -0.0054(18) 0.001(3)
  C30 0.059(3) 0.051(2) 0.0329(19) 0.004(2) 0.0021(18) -0.004(2)
  C31 0.037(2) 0.049(2) 0.0283(18) 0.0145(19) -0.0007(15) -0.0084(18)
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 C2 . 1.203(4) yes
  O2 C2 . 1.356(4) yes
  O2 C5 . 1.447(4) yes
  O3 C4 . 1.199(4) yes
  O4 C4 . 1.360(4) yes
  O4 C10 . 1.463(4) yes
  C1 C2 . 1.485(5) ?
  C3 C4 . 1.484(5) ?
  C5 C6 . 1.516(4) ?
  C5 C10 . 1.520(4) ?
  C6 C7 . 1.529(4) ?
  C7 C8 . 1.551(4) ?
  C8 C9 . 1.531(4) ?
  C8 C11 . 1.543(4) ?
  C8 C12 . 1.560(4) ?
  C9 C15 . 1.330(4) yes
  C9 C10 . 1.513(4) ?
  C12 C16 . 1.542(4) ?
  C12 C13 . 1.547(4) ?
  C13 C19 . 1.518(4) ?
  C13 C14 . 1.523(4) ?
  C14 C15 . 1.493(4) ?
  C16 C17 . 1.528(4) ?
  C17 C18 . 1.536(4) ?
  C18 C19 . 1.535(4) ?
  C18 C20 . 1.542(4) ?
  C18 C21 . 1.551(4) ?
  C19 C23 . 1.535(4) ?
  C21 C24 . 1.546(4) ?
  C21 C22 . 1.555(4) ?
  C22 C23 . 1.555(4) ?
  C24 C31 . 1.532(5) ?
  C24 C25 . 1.540(5) ?
  C25 C26 . 1.527(5) ?
  C26 C27 . 1.527(5) ?
  C27 C28 . 1.532(5) ?
  C28 C30 . 1.519(6) ?
  C28 C29 . 1.520(6) ?
_cod_database_code 2008907