#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006284.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_2006284
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  981
_journal_page_last  982
_publ_section_title
;
(20S)-6\b-Methoxy-20-(p-toluenesulfonyloxymethyl)-3\a,5-cyclo-5\a-pregnane
;
loop_
_publ_author_name
 'Ketuly, Kamal A.'
 'Yufit, Dmitrii S.'
 'Brooks, Charles J.W.'
 'Freer, Andrew A.'
_chemical_formula_sum  'C30 H44 O4 S'
_chemical_formula_weight  500.71
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
_cell_length_a  7.3890(10)
_cell_length_b  16.073(3)
_cell_length_c  12.161(2)
_cell_angle_alpha  90.00
_cell_angle_beta  106.10(3)
_cell_angle_gamma  90.00
_cell_volume  1387.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.198
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0395
_refine_ls_wR_factor_obs   .0948
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 S1  .49870(11)  .3188  .46413(6)  .0553(2) Uani d . 1 . S
 O1  .4607(3)  .38257(14)  .5531(2)  .0537(5) Uani d . 1 . O
 O2  .4994(4)  .2397(2)  .5177(2)  .0755(7) Uani d . 1 . O
 O3  .6587(3)  .3442(2)  .4296(2)  .0738(7) Uani d . 1 . O
 O4  .9847(3)  .7705(2) 1.1422(2)  .0696(6) Uani d . 1 . O
 C1  .6288(5)  .5870(3) 1.2841(3)  .0604(8) Uani d . 1 . C
 C2  .8005(6)  .5315(3) 1.3366(4)  .0773(10) Uani d . 1 . C
 C3  .9657(5)  .5859(3) 1.3354(3)  .0760(11) Uani d . 1 . C
 C4  .9634(7)  .6718(4) 1.3795(3)  .0847(13) Uani d . 1 . C
 C5  .8996(4)  .6560(2) 1.2517(2)  .0546(7) Uani d . 1 . C
 C6 1.0198(4)  .6862(2) 1.1785(3)  .0554(7) Uani d . 1 . C
 C7  .9835(4)  .6352(2) 1.0696(3)  .0510(7) Uani d . 1 . C
 C8  .7740(3)  .6328(2) 1.0045(2)  .0404(5) Uani d . 1 . C
 C9  .6620(3)  .5953(2) 1.0821(2)  .0412(5) Uani d . 1 . C
 C10  .6863(4)  .6434(2) 1.1964(2)  .0465(6) Uani d . 1 . C
 C11  .4543(3)  .5815(2) 1.0158(2)  .0511(7) Uani d . 1 . C
 C12  .4281(4)  .5322(2)  .9042(2)  .0472(6) Uani d . 1 . C
 C13  .5316(3)  .5733(2)  .8253(2)  .0387(5) Uani d . 1 . C
 C14  .7409(3)  .5809(2)  .8964(2)  .0394(5) Uani d . 1 . C
 C15  .8431(4)  .6054(2)  .8075(3)  .0521(6) Uani d . 1 . C
 C16  .7339(4)  .5593(2)  .6981(3)  .0511(6) Uani d . 1 . C
 C17  .5544(3)  .5218(2)  .7222(2)  .0421(5) Uani d . 1 . C
 C18  .4444(5)  .6586(2)  .7846(3)  .0525(7) Uani d . 1 . C
 C19  .5773(5)  .7258(2) 1.1803(3)  .0606(8) Uani d . 1 . C
 C20  .3880(4)  .5189(2)  .6131(2)  .0518(7) Uani d . 1 . C
 C21  .2076(5)  .4844(4)  .6317(3)  .0731(11) Uani d . 1 . C
 C22  .4400(5)  .4706(2)  .5191(3)  .0548(7) Uani d . 1 . C
 C23  .2962(4)  .3284(2)  .3469(2)  .0502(6) Uani d . 1 . C
 C24  .1221(4)  .3096(2)  .3618(3)  .0588(7) Uani d . 1 . C
 C25  -.0367(4)  .3154(2)  .2711(3)  .0573(6) Uani d . 1 . C
 C26  -.0249(4)  .3396(2)  .1631(3)  .0559(7) Uani d . 1 . C
 C27  .1511(5)  .3587(2)  .1509(3)  .0639(8) Uani d . 1 . C
 C28  .3117(5)  .3545(2)  .2416(3)  .0585(7) Uani d . 1 . C
 C29  -.1989(7)  .3431(3)  .0636(4)  .0753(10) Uani d . 1 . C
 C30 1.0631(10)  .8306(4) 1.2278(5)  .099(2) Uani d . 1 . C
 H11  .600(5) .622(2)   1.343(3) .058(9) Uiso d . 1 . H
 H12  .523(5) .555(2)   1.248(3) .048(8) Uiso d . 1 . H
 H21  .807(5) .507(3)   1.412(3) .073(11) Uiso d . 1 . H
 H22  .788(6) .484(4)   1.287(4) .096(15) Uiso d . 1 . H
 H3 1.080(6) .561(3)   1.339(4) .079(12) Uiso d . 1 . H
 H41  .862(6) .685(3)   1.412(4) .086(13) Uiso d . 1 . H
 H42 1.069(7) .694(3)   1.399(4) .087(13) Uiso d . 1 . H
 H6 1.152(5) .679(2)   1.223(3) .067(10) Uiso d . 1 . H
 H71 1.054(4) .660(2)   1.022(3) .048(8) Uiso d . 1 . H
 H72 1.028(5) .579(2)   1.095(3) .054(9) Uiso d . 1 . H
 H8  .733(4) .692(2) .984(2) .043(7) Uiso d . 1 . H
 H9  .714(4) .537(2)   1.104(2) .043(7) Uiso d . 1 . H
 H111  .400(4) .550(2)   1.069(3) .049(8) Uiso d . 1 . H
 H112  .392(5) .637(2) .996(3) .057(9) Uiso d . 1 . H
 H121  .477(4) .479(2) .924(3) .048(8) Uiso d . 1 . H
 H122  .300(4) .527(2) .867(3) .044(7) Uiso d . 1 . H
 H14  .783(3) .5249(18)  .920(2) .027(6) Uiso d . 1 . H
 H151  .970(5) .585(2) .830(3) .067(10) Uiso d . 1 . H
 H152  .836(5) .666(2) .798(3) .056(9) Uiso d . 1 . H
 H161  .696(4) .597(2) .635(3) .054(8) Uiso d . 1 . H
 H162  .803(5) .514(3) .673(3) .078(11) Uiso d . 1 . H
 H17  .582(4) .469(2) .753(2) .036(6) Uiso d . 1 . H
 H181  .312(6) .653(3) .748(3) .079(11) Uiso d . 1 . H
 H182  .452(5) .696(3) .845(3) .061(9) Uiso d . 1 . H
 H183  .499(6) .681(3) .733(4) .077(12) Uiso d . 1 . H
 H191  .443(5) .715(3)   1.163(3) .066(10) Uiso d . 1 . H
 H192  .611(4) .756(2)   1.128(3) .051(8) Uiso d . 1 . H
 H193  .600(5) .758(3)   1.249(3) .071(10) Uiso d . 1 . H
 H20  .365(4) .575(2) .583(3) .047(8) Uiso d . 1 . H
 H211  .116(6) .471(3) .560(3) .072(10) Uiso d . 1 . H
 H212  .228(6) .429(3) .675(4) .082(13) Uiso d . 1 . H
 H213  .154(8) .519(4) .673(5) .118(18) Uiso d . 1 . H
 H221  .352(5) .473(2) .452(3) .058(9) Uiso d . 1 . H
 H222  .558(6) .486(3) .505(3) .073(11) Uiso d . 1 . H
 H24  .111(5) .296(2) .433(3) .066(10) Uiso d . 1 . H
 H25  -.153(5) .299(2) .289(3) .070(10) Uiso d . 1 . H
 H27  .168(7) .373(3) .087(4) .098(15) Uiso d . 1 . H
 H28  .435(5) .370(2) .242(3) .056(9) Uiso d . 1 . H
 H291  -.189(9) .308(5) .007(6) .14(2)   Uiso d . 1 . H
 H292  -.297(9) .360(4) .081(5) .12(2)   Uiso d . 1 . H
 H293  -.192(16) .394(8) .016(10)   .25(5)   Uiso d . 1 . H
 H301 1.033(7) .888(4)   1.180(4) .102(16) Uiso d . 1 . H
 H302 1.008(6) .825(3)   1.288(4) .086(12) Uiso d . 1 . H
 H303 1.193(12) .824(6)   1.252(7) .18(3)   Uiso d . 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
 S1  .0605(4)  .0533(4)  .0522(3)  .0062(4)  .0160(3)  -.0046(4)
 O1  .0668(12)  .0499(12)  .0438(9)  .0040(10)  .0143(9)  -.0028(9)
 O2  .100(2)  .0543(14)  .0688(15)  .0132(12)  .0177(13)  .0034(12)
 O3  .0586(12)  .089(2)  .0784(14)  .0049(12)  .0263(11)  -.0065(14)
 O4  .0762(15)  .0634(15)  .0701(14)  -.0256(13)  .0219(12)  -.0157(12)
 C1  .063(2)  .074(2)  .0504(14)  -.009(2)  .0255(13)  -.004(2)
 C2  .087(2)  .086(3)  .063(2)  .005(2)  .026(2)  .023(2)
 C3  .060(2)  .106(3)  .059(2)  .011(2)  .0112(15)  .020(2)
 C4  .073(2)  .129(4)  .049(2)  -.023(3)  .012(2)  -.015(2)
 C5  .0452(13)  .068(2)  .0487(14)  -.0036(13)  .0105(11)  -.0078(14)
 C6  .0409(13)  .071(2)  .0529(15)  -.0094(13)  .0108(11)  -.0087(15)
 C7  .0344(11)  .067(2)  .0544(14)  -.0049(13)  .0166(11)  -.0066(15)
 C8  .0335(10)  .0442(14)  .0466(12)  .0004(10)  .0163(9)  -.0018(11)
 C9  .0349(10)  .0468(14)  .0453(12)  .0023(10)  .0166(9)  -.0004(12)
 C10  .0420(12)  .0534(15)  .0467(12)  .0015(11)  .0167(10)  -.0074(13)
 C11  .0369(12)  .069(2)  .0523(14)  -.0070(13)  .0209(10)  -.0078(14)
 C12  .0319(11)  .059(2)  .0517(14)  -.0064(12)  .0135(10)  -.0048(14)
 C13  .0346(10)  .0386(12)  .0438(12)  .0024(10)  .0121(9)  .0010(10)
 C14  .0342(10)  .0377(13)  .0491(12)  .0014(10)  .0161(9)  -.0027(11)
 C15  .0454(13)  .060(2)  .0579(15)  -.0073(13)  .0255(12)  -.0056(14)
 C16  .0517(14)  .056(2)  .0518(14)  .0016(13)  .0238(12)  -.0040(14)
 C17  .0427(11)  .0396(13)  .0459(13)  .0063(11)  .0155(10)  .0001(11)
 C18  .056(2)  .0413(15)  .059(2)  .0138(13)  .0146(14)  .0003(14)
 C19  .061(2)  .061(2)  .064(2)  .007(2)  .0248(15)  -.009(2)
 C20  .0522(14)  .053(2)  .0472(14)  .0082(13)  .0089(12)  -.0013(13)
 C21  .047(2)  .107(3)  .061(2)  -.006(2)  .0080(14)  -.020(2)
 C22  .070(2)  .051(2)  .0407(14)  .0034(15)  .0118(14)  -.0001(13)
 C23  .0606(14)  .0450(15)  .0480(12)  -.0010(13)  .0202(11)  -.0052(13)
 C24  .070(2)  .060(2)  .0506(14)  -.005(2)  .0236(13)  .000(2)
 C25  .059(2)  .051(2)  .064(2)  -.006(2)  .0225(13)  -.007(2)
 C26  .067(2)  .0389(15)  .059(2)  .0006(12)  .0122(13)  -.0076(12)
 C27  .081(2)  .062(2)  .0504(15)  .003(2)  .0208(15)  .003(2)
 C28  .065(2)  .061(2)  .0556(15)  .001(2)  .0270(14)  .0020(15)
 C29  .081(2)  .065(2)  .069(2)  .010(2)  .003(2)  -.006(2)
 C30  .122(4)  .084(4)  .098(3)  -.031(3)  .039(3)  -.039(3)
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
 S1 O3 . 1.420(2) ?
 S1 O2 . 1.428(3) ?
 S1 O1 . 1.571(2) ?
 S1 C23 . 1.764(3) ?
 O1 C22 . 1.470(4) ?
 O4 C30 . 1.421(5) ?
 O4 C6 . 1.426(5) ?
 C1 C2 . 1.538(6) ?
 C1 C10 . 1.546(4) ?
 C2 C3 . 1.505(6) ?
 C3 C4 . 1.484(7) ?
 C3 C5 . 1.506(5) ?
 C4 C5 . 1.515(5) ?
 C5 C6 . 1.502(4) ?
 C5 C10 . 1.545(4) ?
 C6 C7 . 1.516(4) ?
 C7 C8 . 1.531(4) ?
 C8 C14 . 1.517(3) ?
 C8 C9 . 1.541(3) ?
 C9 C11 . 1.539(3) ?
 C9 C10 . 1.558(4) ?
 C10 C19 . 1.533(5) ?
 C11 C12 . 1.536(4) ?
 C12 C13 . 1.533(4) ?
 C13 C18 . 1.537(4) ?
 C13 C17 . 1.550(4) ?
 C13 C14 . 1.553(3) ?
 C14 C15 . 1.532(4) ?
 C15 C16 . 1.541(4) ?
 C16 C17 . 1.556(4) ?
 C17 C20 . 1.539(4) ?
 C20 C22 . 1.517(4) ?
 C20 C21 . 1.518(5) ?
 C23 C24 . 1.381(4) ?
 C23 C28 . 1.382(4) ?
 C24 C25 . 1.373(5) ?
 C25 C26 . 1.395(4) ?
 C26 C27 . 1.384(5) ?
 C26 C29 . 1.502(5) ?
 C27 C28 . 1.380(5) ?