#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020703.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_4020703
loop_
_publ_author_name
'Zihao Hua'
'David A. Carcache'
'Yuan Tian'
'Yue-Ming Li'
'Samuel J. Danishefsky'
_publ_section_title
;
 The Synthesis and Preliminary Biological Evaluation of a Novel Steroid
 with Neurotrophic Activity: NGA0187
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9849
_journal_page_last               9856
_journal_paper_doi               10.1021/jo051556d
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C30 H48 O6'
_chemical_formula_weight         504.68
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1600(12)
_cell_length_b                   12.062(2)
_cell_length_c                   19.348(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1434.3(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.169
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
O3 O 0.2763(10) 0.5598(5) -0.2906(3) 0.0548(16) Uani 1 1 d . . .
H3A H 0.3295 0.6151 -0.3097 0.082 Uiso 1 1 calc R . .
O6 O 0.3661(8) 0.2770(4) -0.0974(3) 0.0379(13) Uani 1 1 d . . .
O7 O 0.4321(8) 0.2664(4) 0.0420(3) 0.0417(14) Uani 1 1 d . . .
H7A H 0.3551 0.2203 0.0189 0.062 Uiso 1 1 calc R . .
O11 O -0.1753(8) 0.5966(4) 0.0322(3) 0.0393(14) Uani 1 1 d . . .
H11A H -0.2548 0.6438 0.0500 0.059 Uiso 1 1 calc R . .
O16 O 0.2573(10) 0.3884(5) 0.2881(3) 0.0493(15) Uani 1 1 d . . .
O29 O 0.5229(12) 0.2639(6) 0.3097(3) 0.067(2) Uani 1 1 d . . .
C1 C 0.0998(13) 0.6432(6) -0.1142(4) 0.0378(19) Uani 1 1 d . . .
H1A H -0.0376 0.6769 -0.1007 0.045 Uiso 1 1 calc R . .
H1B H 0.2200 0.6940 -0.0991 0.045 Uiso 1 1 calc R . .
C2 C 0.0906(13) 0.6328(7) -0.1928(4) 0.043(2) Uani 1 1 d . . .
H2A H 0.0783 0.7076 -0.2137 0.052 Uiso 1 1 calc R . .
H2B H -0.0406 0.5901 -0.2088 0.052 Uiso 1 1 calc R . .
C3 C 0.2935(14) 0.5747(7) -0.2175(4) 0.044(2) Uani 1 1 d . . .
H3B H 0.4242 0.6213 -0.2046 0.052 Uiso 1 1 calc R . .
C4 C 0.3223(12) 0.4623(7) -0.1829(4) 0.040(2) Uani 1 1 d . . .
H4A H 0.1977 0.4140 -0.1975 0.048 Uiso 1 1 calc R . .
H4B H 0.4567 0.4269 -0.1976 0.048 Uiso 1 1 calc R . .
C5 C 0.3366(11) 0.4744(6) -0.1048(4) 0.0343(19) Uani 1 1 d . . .
H5A H 0.4654 0.5225 -0.0920 0.041 Uiso 1 1 calc R . .
C6 C 0.3712(10) 0.3672(6) -0.0670(5) 0.036(2) Uani 1 1 d . . .
C7 C 0.4090(11) 0.3721(6) 0.0107(4) 0.0348(19) Uani 1 1 d . . .
H7B H 0.5521 0.4103 0.0201 0.042 Uiso 1 1 calc R . .
C8 C 0.2403(11) 0.4445(6) 0.0441(4) 0.0350(18) Uani 1 1 d . . .
H8A H 0.1020 0.4014 0.0456 0.042 Uiso 1 1 calc R . .
C9 C 0.1932(11) 0.5511(6) 0.0024(4) 0.0328(18) Uani 1 1 d . . .
H9A H 0.3374 0.5893 0.0033 0.039 Uiso 1 1 calc R . .
C10 C 0.1344(11) 0.5309(6) -0.0754(4) 0.0334(18) Uani 1 1 d . . .
C11 C 0.0485(11) 0.6324(6) 0.0399(4) 0.0326(18) Uani 1 1 d . . .
H11B H 0.0557 0.7049 0.0152 0.039 Uiso 1 1 calc R . .
C12 C 0.1205(12) 0.6543(6) 0.1142(4) 0.0365(19) Uani 1 1 d . . .
H12A H 0.0082 0.6995 0.1354 0.044 Uiso 1 1 calc R . .
H12B H 0.2565 0.6982 0.1160 0.044 Uiso 1 1 calc R . .
C13 C 0.1601(12) 0.5482(6) 0.1574(4) 0.0379(19) Uani 1 1 d . . .
C14 C 0.3192(12) 0.4745(6) 0.1172(4) 0.0370(19) Uani 1 1 d . . .
H14A H 0.4503 0.5220 0.1122 0.044 Uiso 1 1 calc R . .
C15 C 0.3934(11) 0.3858(7) 0.1707(4) 0.0370(19) Uani 1 1 d . . .
H15A H 0.5399 0.3577 0.1618 0.044 Uiso 1 1 calc R . .
H15B H 0.2902 0.3228 0.1693 0.044 Uiso 1 1 calc R . .
C16 C 0.3970(12) 0.4459(7) 0.2411(4) 0.039(2) Uani 1 1 d . . .
H16A H 0.5491 0.4518 0.2623 0.047 Uiso 1 1 calc R . .
C17 C 0.2985(13) 0.5625(7) 0.2270(4) 0.042(2) Uani 1 1 d . . .
H17A H 0.4239 0.6104 0.2158 0.050 Uiso 1 1 calc R . .
C18 C -0.0511(12) 0.4884(7) 0.1702(5) 0.043(2) Uani 1 1 d . . .
H18A H -0.1479 0.5388 0.1933 0.064 Uiso 1 1 calc R . .
H18B H -0.0194 0.4236 0.1997 0.064 Uiso 1 1 calc R . .
H18C H -0.1221 0.4644 0.1258 0.064 Uiso 1 1 calc R . .
C19 C -0.0679(11) 0.4572(7) -0.0879(5) 0.040(2) Uani 1 1 d . . .
H19A H -0.0476 0.3884 -0.0613 0.061 Uiso 1 1 calc R . .
H19B H -0.0893 0.4397 -0.1374 0.061 Uiso 1 1 calc R . .
H19C H -0.1959 0.4966 -0.0730 0.061 Uiso 1 1 calc R . .
C20 C 0.2061(15) 0.6166(8) 0.2916(5) 0.052(2) Uani 1 1 d . . .
H20A H 0.0921 0.5663 0.3086 0.062 Uiso 1 1 calc R . .
C21 C 0.1030(19) 0.7301(8) 0.2764(6) 0.069(3) Uani 1 1 d . . .
H21A H 0.0421 0.7587 0.3184 0.103 Uiso 1 1 calc R . .
H21B H -0.0132 0.7228 0.2395 0.103 Uiso 1 1 calc R . .
H21C H 0.2141 0.7814 0.2616 0.103 Uiso 1 1 calc R . .
C22 C 0.3846(17) 0.6269(9) 0.3471(5) 0.058(3) Uani 1 1 d . A .
H22A H 0.5072 0.6701 0.3367 0.070 Uiso 1 1 calc R . .
C23 C 0.3888(17) 0.5821(11) 0.4093(6) 0.076(4) Uani 1 1 d . . .
H23A H 0.2498 0.5518 0.4165 0.092 Uiso 0.48(2) 1 calc PR A 1
H23B H 0.2841 0.5294 0.4222 0.092 Uiso 0.52(2) 1 d PR A 2
C24 C 0.534(5) 0.563(3) 0.4709(14) 0.074(8) Uiso 0.48(2) 1 d P A 1
H24A H 0.4659 0.6013 0.5099 0.089 Uiso 0.48(2) 1 calc PR A 1
C25 C 0.593(4) 0.447(2) 0.4966(13) 0.070(7) Uiso 0.48(2) 1 d P A 1
H25A H 0.4563 0.4018 0.4961 0.084 Uiso 0.48(2) 1 calc PR A 1
C26 C 0.699(4) 0.445(3) 0.5693(14) 0.100(11) Uiso 0.48(2) 1 d P A 1
H26A H 0.8148 0.3889 0.5723 0.150 Uiso 0.48(2) 1 calc PR A 1
H26B H 0.5902 0.4266 0.6021 0.150 Uiso 0.48(2) 1 calc PR A 1
H26C H 0.7617 0.5179 0.5806 0.150 Uiso 0.48(2) 1 calc PR A 1
C27 C 0.733(7) 0.395(4) 0.457(2) 0.122(16) Uiso 0.48(2) 1 d P A 1
H27A H 0.8813 0.4199 0.4699 0.182 Uiso 0.48(2) 1 calc PR A 1
H27B H 0.6959 0.4134 0.4080 0.182 Uiso 0.48(2) 1 calc PR A 1
H27C H 0.7224 0.3149 0.4633 0.182 Uiso 0.48(2) 1 calc PR A 1
C28 C 0.758(4) 0.639(2) 0.4542(13) 0.061(6) Uiso 0.48(2) 1 d P A 1
H28A H 0.8277 0.6072 0.4148 0.091 Uiso 0.48(2) 1 calc PR A 1
H28B H 0.8613 0.6391 0.4951 0.091 Uiso 0.48(2) 1 calc PR A 1
H28C H 0.7144 0.7159 0.4432 0.091 Uiso 0.48(2) 1 calc PR A 1
C24B C 0.586(4) 0.615(2) 0.4648(12) 0.062(6) Uiso 0.52(2) 1 d P A 2
H24B H 0.5179 0.6593 0.5012 0.075 Uiso 0.52(2) 1 calc PR A 2
C25B C 0.665(5) 0.513(3) 0.5000(16) 0.104(10) Uiso 0.52(2) 1 d P A 2
H25B H 0.7810 0.5343 0.5360 0.124 Uiso 0.52(2) 1 calc PR A 2
C26B C 0.462(5) 0.454(3) 0.5408(16) 0.111(11) Uiso 0.52(2) 1 d P A 2
H26D H 0.3592 0.5114 0.5536 0.166 Uiso 0.52(2) 1 calc PR A 2
H26E H 0.5217 0.4161 0.5826 0.166 Uiso 0.52(2) 1 calc PR A 2
H26F H 0.3857 0.4001 0.5099 0.166 Uiso 0.52(2) 1 calc PR A 2
C27B C 0.776(6) 0.426(3) 0.4445(18) 0.093(11) Uiso 0.52(2) 1 d P A 2
H27D H 0.6769 0.4161 0.4032 0.139 Uiso 0.52(2) 1 calc PR A 2
H27E H 0.8023 0.3535 0.4670 0.139 Uiso 0.52(2) 1 calc PR A 2
H27F H 0.9145 0.4562 0.4311 0.139 Uiso 0.52(2) 1 calc PR A 2
C28B C 0.770(5) 0.693(3) 0.4363(17) 0.108(10) Uiso 0.52(2) 1 d P A 2
H28D H 0.9045 0.6859 0.4663 0.162 Uiso 0.52(2) 1 calc PR A 2
H28E H 0.7209 0.7703 0.4363 0.162 Uiso 0.52(2) 1 calc PR A 2
H28F H 0.7983 0.6709 0.3890 0.162 Uiso 0.52(2) 1 calc PR A 2
C29 C 0.3402(18) 0.2954(8) 0.3177(4) 0.052(2) Uani 1 1 d . . .
C30 C 0.1773(19) 0.2438(9) 0.3625(5) 0.069(3) Uani 1 1 d . . .
H30A H 0.1835 0.1629 0.3583 0.103 Uiso 1 1 calc R . .
H30B H 0.0309 0.2697 0.3475 0.103 Uiso 1 1 calc R . .
H30C H 0.2115 0.2650 0.4109 0.103 Uiso 1 1 calc R . .
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
O3 C3 1.422(10) . ?
O6 C6 1.236(9) . ?
O7 C7 1.414(9) . ?
O11 C11 1.443(8) . ?
O16 C29 1.345(11) . ?
O16 C16 1.467(10) . ?
O29 C29 1.208(11) . ?
C1 C2 1.523(11) . ?
C1 C10 1.557(10) . ?
C2 C3 1.537(11) . ?
C3 C4 1.517(11) . ?
C4 C5 1.514(11) . ?
C5 C6 1.495(10) . ?
C5 C10 1.561(10) . ?
C6 C7 1.507(11) . ?
C7 C8 1.533(10) . ?
C8 C14 1.509(11) . ?
C8 C9 1.536(10) . ?
C9 C11 1.540(10) . ?
C9 C10 1.543(11) . ?
C10 C19 1.536(10) . ?
C11 C12 1.499(11) . ?
C12 C13 1.539(11) . ?
C13 C18 1.522(11) . ?
C13 C17 1.555(11) . ?
C13 C14 1.568(10) . ?
C14 C15 1.536(10) . ?
C15 C16 1.543(11) . ?
C16 C17 1.549(11) . ?
C17 C20 1.550(12) . ?
C20 C22 1.490(13) . ?
C20 C21 1.529(13) . ?
C22 C23 1.318(14) . ?
C23 C24 1.46(3) . ?
C23 C24B 1.62(3) . ?
C24 C25 1.52(4) . ?
C24 C28 1.71(4) . ?
C25 C27 1.35(5) . ?
C25 C26 1.51(4) . ?
C24B C25B 1.47(4) . ?
C24B C28B 1.60(4) . ?
C25B C26B 1.68(4) . ?
C25B C27B 1.68(5) . ?
C29 C30 1.504(14) . ?
