#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101171.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_4101171
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0571646
_journal_year                    2006
_chemical_formula_sum            'C25 H31 N O5 S'
_chemical_formula_weight         457.57
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.436(2)
_cell_length_b                   11.652(2)
_cell_length_c                   19.448(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2591.5(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4101171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
S1 S 0.38781(10) 0.49173(11) 0.35038(5) 0.0728(3) Uani 1 1 d . . .
O1 O 0.2921(3) 0.5547(3) 0.32441(15) 0.1005(11) Uani 1 1 d . . .
O2 O 0.3757(3) 0.3739(3) 0.36755(15) 0.0982(10) Uani 1 1 d . . .
O3 O 0.6590(4) 0.6545(3) 0.61265(19) 0.1248(14) Uani 1 1 d . . .
O4 O 0.5061(4) 0.7695(3) 0.59881(17) 0.1033(11) Uani 1 1 d . . .
O5 O 0.4634(2) 0.4956(2) 0.53346(11) 0.0593(6) Uani 1 1 d . . .
N1 N 0.4287(3) 0.5572(3) 0.42047(14) 0.0576(8) Uani 1 1 d . . .
C1 C 0.4192(4) 0.6782(4) 0.4250(2) 0.0677(12) Uani 1 1 d . . .
H1B H 0.3601 0.7144 0.4003 0.081 Uiso 1 1 calc R . .
C2 C 0.4896(5) 0.7414(4) 0.4621(2) 0.0803(13) Uani 1 1 d . . .
H2B H 0.4736 0.8194 0.4659 0.096 Uiso 1 1 calc R . .
C3 C 0.5933(4) 0.6953(4) 0.4985(2) 0.0776(13) Uani 1 1 d . . .
H3A H 0.6592 0.7437 0.4843 0.093 Uiso 1 1 calc R . .
C4 C 0.6220(3) 0.5751(4) 0.4733(2) 0.0749(12) Uani 1 1 d . . .
H4A H 0.6595 0.5796 0.4287 0.090 Uiso 1 1 calc R . .
H4B H 0.6762 0.5389 0.5050 0.090 Uiso 1 1 calc R . .
C5 C 0.5127(3) 0.5034(3) 0.46787(17) 0.0551(9) Uani 1 1 d . . .
H5A H 0.5327 0.4264 0.4513 0.066 Uiso 1 1 calc R . .
C6 C 0.5895(6) 0.7020(5) 0.5761(3) 0.0865(15) Uani 1 1 d . . .
C7 C 0.5035(8) 0.7884(7) 0.6725(3) 0.144(3) Uani 1 1 d . . .
H7A H 0.5058 0.7156 0.6966 0.173 Uiso 1 1 calc R . .
H7B H 0.5706 0.8336 0.6865 0.173 Uiso 1 1 calc R . .
C8 C 0.3987(9) 0.8476(9) 0.6882(4) 0.211(4) Uani 1 1 d . . .
H8A H 0.3989 0.8692 0.7358 0.253 Uiso 1 1 calc R . .
H8B H 0.3330 0.7985 0.6792 0.253 Uiso 1 1 calc R . .
H8C H 0.3931 0.9151 0.6601 0.253 Uiso 1 1 calc R . .
C9 C 0.5037(4) 0.5031(4) 0.29184(18) 0.0645(10) Uani 1 1 d . . .
C10 C 0.5224(5) 0.6015(5) 0.2566(3) 0.0970(17) Uani 1 1 d . . .
H10A H 0.4748 0.6648 0.2646 0.116 Uiso 1 1 calc R . .
C11 C 0.6108(6) 0.6088(5) 0.2093(3) 0.116(2) Uani 1 1 d . . .
H11A H 0.6224 0.6765 0.1849 0.139 Uiso 1 1 calc R . .
C12 C 0.6806(5) 0.5183(6) 0.1982(3) 0.1124(19) Uani 1 1 d . . .
H12A H 0.7390 0.5230 0.1651 0.135 Uiso 1 1 calc R . .
C13 C 0.6672(5) 0.4185(5) 0.2351(3) 0.1111(19) Uani 1 1 d . . .
H13A H 0.7176 0.3568 0.2284 0.133 Uiso 1 1 calc R . .
C14 C 0.5770(5) 0.4118(4) 0.2824(2) 0.0918(16) Uani 1 1 d . . .
H14A H 0.5663 0.3450 0.3079 0.110 Uiso 1 1 calc R . .
C15 C 0.3781(3) 0.4065(3) 0.5417(2) 0.0616(10) Uani 1 1 d . . .
H15A H 0.3283 0.4056 0.5007 0.074 Uiso 1 1 calc R . .
C16 C 0.3024(4) 0.4400(4) 0.6035(3) 0.0869(14) Uani 1 1 d . . .
C17 C 0.2065(5) 0.3465(5) 0.6119(3) 0.141(3) Uani 1 1 d . . .
H17A H 0.2426 0.2745 0.6230 0.169 Uiso 1 1 calc R . .
H17B H 0.1637 0.3391 0.5696 0.169 Uiso 1 1 calc R . .
H17C H 0.1540 0.3683 0.6481 0.169 Uiso 1 1 calc R . .
C18 C 0.3729(6) 0.4527(5) 0.6685(2) 0.128(2) Uani 1 1 d . . .
H18A H 0.4381 0.5027 0.6601 0.154 Uiso 1 1 calc R . .
H18B H 0.4010 0.3788 0.6828 0.154 Uiso 1 1 calc R . .
H18C H 0.3246 0.4848 0.7040 0.154 Uiso 1 1 calc R . .
C19 C 0.2417(4) 0.5526(4) 0.5864(3) 0.1074(19) Uani 1 1 d . . .
H19A H 0.2993 0.6098 0.5755 0.129 Uiso 1 1 calc R . .
H19B H 0.1966 0.5774 0.6253 0.129 Uiso 1 1 calc R . .
H19C H 0.1909 0.5418 0.5477 0.129 Uiso 1 1 calc R . .
C21 C 0.4371(4) 0.2906(4) 0.5476(2) 0.0692(12) Uani 1 1 d . . .
C22 C 0.3885(5) 0.1952(5) 0.5174(3) 0.1030(17) Uani 1 1 d . . .
H22A H 0.3219 0.2025 0.4903 0.124 Uiso 1 1 calc R . .
C23 C 0.4382(7) 0.0891(5) 0.5271(5) 0.159(3) Uani 1 1 d . . .
H23A H 0.4031 0.0243 0.5083 0.191 Uiso 1 1 calc R . .
C24 C 0.5383(8) 0.0782(7) 0.5641(5) 0.160(4) Uani 1 1 d . . .
H24A H 0.5725 0.0063 0.5696 0.192 Uiso 1 1 calc R . .
C25 C 0.5888(6) 0.1722(6) 0.5934(4) 0.135(2) Uani 1 1 d . . .
H25A H 0.6564 0.1646 0.6196 0.161 Uiso 1 1 calc R . .
C26 C 0.5393(5) 0.2780(4) 0.5839(3) 0.0892(15) Uani 1 1 d . . .
H26A H 0.5756 0.3425 0.6023 0.107 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
S1 O1 1.411(3) . ?
S1 O2 1.420(3) . ?
S1 N1 1.631(3) . ?
S1 C9 1.752(4) . ?
O3 C6 1.201(6) . ?
O4 C6 1.312(6) . ?
O4 C7 1.450(6) . ?
O5 C5 1.398(4) . ?
O5 C15 1.433(4) . ?
N1 C1 1.416(5) . ?
N1 C5 1.472(4) . ?
C1 C2 1.309(6) . ?
C2 C3 1.482(6) . ?
C3 C6 1.512(6) . ?
C3 C4 1.521(6) . ?
C4 C5 1.508(5) . ?
C7 C8 1.416(10) . ?
C9 C10 1.352(6) . ?
C9 C14 1.367(6) . ?
C10 C11 1.371(7) . ?
C11 C12 1.340(7) . ?
C12 C13 1.375(7) . ?
C13 C14 1.384(7) . ?
C15 C21 1.514(5) . ?
C15 C16 1.531(6) . ?
C16 C18 1.508(7) . ?
C16 C19 1.522(6) . ?
C16 C17 1.553(7) . ?
C21 C26 1.373(6) . ?
C21 C22 1.374(6) . ?
C22 C23 1.374(8) . ?
C23 C24 1.358(10) . ?
C24 C25 1.363(10) . ?
C25 C26 1.369(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659991
