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#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020702.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_4020702
loop_
_publ_author_name
'Bingfeng Shi'
'Pingping Tang'
'Xiaoyi Hu'
'Jun O. Liu'
'Biao Yu'
_publ_section_title
;
 OSW Saponins: Facile Synthesis toward a New Type
 of Structures with Potent Antitumor Activities
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10354
_journal_page_last               10367
_journal_paper_doi               10.1021/jo051536b
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H50 O5 Si'
_chemical_formula_weight         518.79
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 127.911(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.197(7)
_cell_length_b                   6.3152(17)
_cell_length_c                   22.247(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3125.5(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.103
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinc' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4020702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si 1.08771(15) 1.1322(7) 1.2774(2) 0.1265(15) Uani 1 1 d D . .
O1 O 1.0499(3) 1.0123(11) 1.1957(4) 0.097(2) Uani 1 1 d . . .
O2 O 0.5775(3) 0.3582(14) 0.7437(4) 0.122(3) Uani 1 1 d . . .
O3 O 0.6007(3) 0.8346(11) 0.7629(3) 0.086(2) Uani 1 1 d . . .
H50 H 0.5998 0.9529 0.7470 0.129 Uiso 1 1 calc R . .
O4 O 0.5788(4) 1.0516(16) 0.6329(5) 0.140(4) Uani 1 1 d . . .
O5 O 0.6064(4) 0.8562(16) 0.5764(4) 0.139(4) Uani 1 1 d . . .
C1 C 0.9020(4) 1.0806(16) 1.0009(5) 0.076(3) Uani 1 1 d . . .
H2 H 0.8911 1.1519 0.9553 0.091 Uiso 1 1 calc R . .
H1 H 0.8809 1.1512 1.0169 0.091 Uiso 1 1 calc R . .
C2 C 0.9698(4) 1.1099(16) 1.0636(5) 0.085(3) Uani 1 1 d . . .
H3 H 0.9798 1.2593 1.0728 0.101 Uiso 1 1 calc R . .
H4 H 0.9922 1.0447 1.0486 0.101 Uiso 1 1 calc R . .
C3 C 0.9852(4) 1.003(2) 1.1357(6) 0.081(3) Uani 1 1 d D . .
C4 C 0.9670(5) 0.7712(16) 1.1215(6) 0.079(3) Uani 1 1 d . . .
H7 H 0.9922 0.6950 1.1128 0.094 Uiso 1 1 calc R . .
H6 H 0.9742 0.7123 1.1668 0.094 Uiso 1 1 calc R . .
C5 C 0.9032(4) 0.7383(15) 1.0556(5) 0.063(3) Uani 1 1 d . . .
C6 C 0.8674(4) 0.6169(15) 1.0621(5) 0.066(3) Uani 1 1 d . . .
H8 H 0.8842 0.5570 1.1095 0.079 Uiso 1 1 calc R . .
C7 C 0.8019(4) 0.5700(13) 0.9985(5) 0.064(3) Uani 1 1 d . . .
H9 H 0.7771 0.6456 1.0080 0.077 Uiso 1 1 calc R . .
H10 H 0.7947 0.4197 0.9982 0.077 Uiso 1 1 calc R . .
C8 C 0.7834(4) 0.6341(16) 0.9204(5) 0.056(2) Uani 1 1 d D . .
C9 C 0.8100(4) 0.8468(15) 0.9247(5) 0.055(2) Uani 1 1 d D . .
C10 C 0.8790(4) 0.8475(16) 0.9794(5) 0.061(3) Uani 1 1 d . . .
C11 C 0.7845(4) 0.9311(14) 0.8454(5) 0.072(3) Uani 1 1 d . . .
H13 H 0.7973 1.0770 0.8508 0.087 Uiso 1 1 calc R . .
H14 H 0.8022 0.8507 0.8266 0.087 Uiso 1 1 calc R . .
C12 C 0.7160(4) 0.9233(14) 0.7851(5) 0.065(3) Uani 1 1 d . . .
H15 H 0.6979 1.0298 0.7967 0.078 Uiso 1 1 calc R . .
H16 H 0.7054 0.9560 0.7356 0.078 Uiso 1 1 calc R . .
C13 C 0.6911(4) 0.7063(14) 0.7822(5) 0.054(3) Uani 1 1 d . . .
C14 C 0.7153(4) 0.6447(14) 0.8631(5) 0.052(2) Uani 1 1 d D . .
C15 C 0.6780(4) 0.4519(15) 0.8526(5) 0.070(3) Uani 1 1 d . . .
H19 H 0.6714 0.4492 0.8905 0.084 Uiso 1 1 calc R . .
H18 H 0.6973 0.3210 0.8555 0.084 Uiso 1 1 calc R . .
C16 C 0.6186(5) 0.4867(18) 0.7719(6) 0.080(3) Uani 1 1 d . . .
C17 C 0.6218(4) 0.6863(16) 0.7364(5) 0.065(3) Uani 1 1 d . . .
C18 C 0.7106(4) 0.5411(14) 0.7499(5) 0.080(3) Uani 1 1 d . . .
H21 H 0.6967 0.5846 0.7001 0.119 Uiso 1 1 calc R . .
H22 H 0.6936 0.4057 0.7464 0.119 Uiso 1 1 calc R . .
H20 H 0.7537 0.5305 0.7830 0.119 Uiso 1 1 calc R . .
C19 C 0.9063(4) 0.7356(15) 0.9469(5) 0.087(4) Uani 1 1 d . . .
H23 H 0.9493 0.7408 0.9831 0.130 Uiso 1 1 calc R . .
H24 H 0.8935 0.8045 0.9006 0.130 Uiso 1 1 calc R . .
H25 H 0.8933 0.5907 0.9362 0.130 Uiso 1 1 calc R . .
C20 C 0.5813(5) 0.677(2) 0.6491(6) 0.089(3) Uani 1 1 d D . .
C21 C 0.5137(4) 0.652(2) 0.6102(5) 0.116(5) Uani 1 1 d . . .
H27 H 0.4993 0.7778 0.6185 0.124 Uiso 1 1 calc R . .
H29 H 0.5077 0.5322 0.6312 0.124 Uiso 1 1 calc R . .
H28 H 0.4921 0.6317 0.5564 0.124 Uiso 1 1 calc R . .
C22 C 0.5904(6) 0.883(3) 0.6198(7) 0.104(4) Uani 1 1 d . . .
C23 C 0.6086(7) 1.071(3) 0.5424(9) 0.121(6) Uiso 0.70 1 d P . .
H31 H 0.5690 1.1339 0.5069 0.126 Uiso 1 1 calc R . .
H30 H 0.6356 1.1730 0.5818 0.126 Uiso 1 1 calc R . .
C24 C 0.6311(8) 0.993(3) 0.5053(10) 0.127(9) Uiso 0.60 1 d P . .
H32 H 0.6538 0.8659 0.5304 0.135 Uiso 1 1 calc R . .
H33 H 0.6567 1.0968 0.5070 0.135 Uiso 1 1 calc R . .
H34 H 0.5983 0.9610 0.4532 0.135 Uiso 1 1 calc R . .
C25 C 1.0472(4) 1.3445(17) 1.2814(6) 0.107(4) Uani 1 1 d . . .
H36 H 1.0388 1.4531 1.2459 0.120 Uiso 1 1 calc R . .
H35 H 1.0710 1.4025 1.3319 0.120 Uiso 1 1 calc R . .
H37 H 1.0101 1.2913 1.2686 0.120 Uiso 1 1 calc R . .
C26 C 1.1016(6) 0.939(2) 1.3491(8) 0.126(6) Uiso 0.70 1 d PD . .
H40 H 1.0661 0.8564 1.3280 0.129 Uiso 1 1 calc R . .
H38 H 1.1118 1.0137 1.3933 0.129 Uiso 1 1 calc R . .
H39 H 1.1342 0.8478 1.3633 0.129 Uiso 1 1 calc R . .
C27 C 1.1595(8) 1.195(3) 1.3050(9) 0.129(7) Uiso 1 1 d D . .
C28 C 1.1904(5) 0.978(2) 1.3082(7) 0.126(6) Uani 1 1 d D . .
H43 H 1.2271 1.0095 1.3158 0.124 Uiso 1 1 calc R . .
H41 H 1.1636 0.9032 1.2611 0.124 Uiso 1 1 calc R . .
H42 H 1.1990 0.8929 1.3495 0.124 Uiso 1 1 calc R . .
C29 C 1.2017(5) 1.277(2) 1.3905(6) 0.125(6) Uani 1 1 d D . .
H44 H 1.2030 1.1737 1.4231 0.128 Uiso 1 1 calc R . .
H46 H 1.1862 1.4079 1.3939 0.128 Uiso 1 1 calc R . .
H45 H 1.2416 1.2996 1.4062 0.128 Uiso 1 1 calc R . .
C30 C 1.1429(6) 1.353(3) 1.2377(8) 0.103(6) Uiso 0.60 1 d PD . .
H47 H 1.1784 1.4273 1.2528 0.124 Uiso 1 1 calc R . .
H48 H 1.1131 1.4523 1.2277 0.124 Uiso 1 1 calc R . .
H49 H 1.1274 1.2724 1.1924 0.124 Uiso 1 1 calc R . .
H5 H 0.969(4) 1.057(14) 1.160(5) 0.124 Uiso 1 1 d D . .
H11 H 0.801(4) 0.535(12) 0.907(5) 0.124 Uiso 1 1 d D . .
H12 H 0.794(4) 0.958(10) 0.937(5) 0.124 Uiso 1 1 d D . .
H17 H 0.708(4) 0.782(7) 0.875(5) 0.124 Uiso 1 1 d D . .
H26 H 0.601(4) 0.545(9) 0.656(6) 0.124 Uiso 1 1 d D . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si O1 1.623(7) . ?
Si C27 1.760(17) . ?
Si C25 1.800(9) . ?
Si C26 1.848(12) . ?
O1 C3 1.457(10) . ?
O2 C16 1.227(10) . ?
O3 C17 1.419(9) . ?
O3 H50 0.8200 . ?
O4 C22 1.202(13) . ?
O5 C22 1.301(13) . ?
O5 C23 1.576(16) . ?
C1 C2 1.535(11) . ?
C1 C10 1.561(12) . ?
C1 H2 0.9700 . ?
C1 H1 0.9700 . ?
C2 C3 1.536(12) . ?
C2 H3 0.9700 . ?
C2 H4 0.9700 . ?
C3 C4 1.519(13) . ?
C3 H5 0.97(2) . ?
C4 C5 1.480(11) . ?
C4 H7 0.9700 . ?
C4 H6 0.9700 . ?
C5 C6 1.344(10) . ?
C5 C10 1.549(11) . ?
C6 C7 1.513(10) . ?
C6 H8 0.9300 . ?
C7 C8 1.530(10) . ?
C7 H9 0.9700 . ?
C7 H10 0.9700 . ?
C8 C9 1.512(12) . ?
C8 C14 1.520(11) . ?
C8 H11 0.96(2) . ?
C9 C10 1.535(11) . ?
C9 C11 1.534(11) . ?
C9 H12 0.96(2) . ?
C10 C19 1.516(10) . ?
C11 C12 1.532(10) . ?
C11 H13 0.9700 . ?
C11 H14 0.9700 . ?
C12 C13 1.523(11) . ?
C12 H15 0.9700 . ?
C12 H16 0.9700 . ?
C13 C14 1.531(10) . ?
C13 C18 1.549(10) . ?
C13 C17 1.555(12) . ?
C14 C15 1.530(11) . ?
C14 H17 0.97(2) . ?
C15 C16 1.542(12) . ?
C15 H19 0.9700 . ?
C15 H18 0.9700 . ?
C16 C17 1.520(13) . ?
C17 C20 1.533(12) . ?
C18 H21 0.9600 . ?
C18 H22 0.9600 . ?
C18 H20 0.9600 . ?
C19 H23 0.9600 . ?
C19 H24 0.9600 . ?
C19 H25 0.9600 . ?
C20 C21 1.541(13) . ?
C20 C22 1.549(17) . ?
C20 H26 0.96(2) . ?
C21 H27 0.9600 . ?
C21 H29 0.9600 . ?
C21 H28 0.9600 . ?
C23 C24 1.406(17) . ?
C23 H31 0.9700 . ?
C23 H30 0.9700 . ?
C24 H32 0.9600 . ?
C24 H33 0.9600 . ?
C24 H34 0.9600 . ?
C25 H36 0.9600 . ?
C25 H35 0.9600 . ?
C25 H37 0.9600 . ?
C26 H40 0.9600 . ?
C26 H38 0.9600 . ?
C26 H39 0.9600 . ?
C27 C29 1.589(14) . ?
C27 C28 1.598(15) . ?
C27 C30 1.613(14) . ?
C28 H43 0.9600 . ?
C28 H41 0.9600 . ?
C28 H42 0.9600 . ?
C29 H44 0.9600 . ?
C29 H46 0.9600 . ?
C29 H45 0.9600 . ?
C30 H47 0.9600 . ?
C30 H48 0.9600 . ?
C30 H49 0.9600 . ?
