#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/03/4020390.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_4020390
loop_
_publ_author_name
'Ravindranadh V. Somu'
'Rodney L. Johnson'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5954
_journal_page_last               5963
_journal_paper_doi               10.1021/jo050529k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C17 H26 N2 O5 S'
_chemical_formula_sum            'C17 H26 N2 O5 S'
_chemical_formula_weight         370.46
_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                   10.7925(16)
_cell_length_b                   11.2104(17)
_cell_length_c                   15.047(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1820.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.352
_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               4020390
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 0.83826(4) 0.41105(4) 0.22557(3) 0.03747(12) Uani 1 1 d . . .
O1 O 0.51041(11) 0.18830(10) 0.27357(8) 0.0320(3) Uani 1 1 d . . .
N1 N 0.61059(11) 0.34517(11) 0.20876(8) 0.0222(3) Uani 1 1 d . . .
C1 C 0.80503(15) 0.31847(17) 0.12997(12) 0.0347(4) Uani 1 1 d . . .
H1A H 0.8213 0.3633 0.0745 0.042 Uiso 1 1 calc R . .
H1B H 0.8585 0.2468 0.1305 0.042 Uiso 1 1 calc R . .
C2 C 0.66557(14) 0.28109(14) 0.13446(11) 0.0260(3) Uani 1 1 d . . .
H2A H 0.6604 0.1935 0.1463 0.031 Uiso 1 1 calc R . .
N2 N 0.45320(12) 0.37908(11) 0.41054(8) 0.0235(3) Uani 1 1 d . . .
O2 O 0.55005(14) 0.23479(12) 0.00247(10) 0.0461(3) Uani 1 1 d . . .
O3 O 0.60100(11) 0.42418(11) 0.02997(8) 0.0341(3) Uani 1 1 d . . .
C3 C 0.55420(13) 0.28729(13) 0.27770(10) 0.0225(3) Uani 1 1 d . . .
C4 C 0.57022(13) 0.36243(13) 0.36217(10) 0.0202(3) Uani 1 1 d . . .
O4 O 0.25200(11) 0.44113(11) 0.40648(8) 0.0348(3) Uani 1 1 d . . .
O5 O 0.36002(9) 0.40935(10) 0.27957(7) 0.0278(2) Uani 1 1 d . . .
C5 C 0.62813(14) 0.47988(13) 0.32875(10) 0.0242(3) Uani 1 1 d . . .
H5A H 0.5656 0.5445 0.3278 0.029 Uiso 1 1 calc R . .
H5B H 0.6977 0.5045 0.3675 0.029 Uiso 1 1 calc R . .
C6 C 0.67429(13) 0.45318(13) 0.23480(11) 0.0252(3) Uani 1 1 d . . .
H6A H 0.6540 0.5202 0.1935 0.030 Uiso 1 1 calc R . .
C7 C 0.46067(15) 0.41609(15) 0.50451(10) 0.0297(3) Uani 1 1 d . . .
H7A H 0.3773 0.4110 0.5316 0.036 Uiso 1 1 calc R . .
H7B H 0.4880 0.5003 0.5076 0.036 Uiso 1 1 calc R . .
C8 C 0.54958(17) 0.33940(15) 0.55708(11) 0.0330(4) Uani 1 1 d . . .
H8A H 0.5171 0.2570 0.5608 0.040 Uiso 1 1 calc R . .
H8B H 0.5573 0.3711 0.6183 0.040 Uiso 1 1 calc R . .
C9 C 0.67589(16) 0.33836(15) 0.51279(11) 0.0321(4) Uani 1 1 d . . .
H9A H 0.7339 0.2879 0.5472 0.039 Uiso 1 1 calc R . .
H9B H 0.7099 0.4203 0.5103 0.039 Uiso 1 1 calc R . .
C10 C 0.66094(15) 0.28884(13) 0.41925(10) 0.0258(3) Uani 1 1 d . . .
H10A H 0.6306 0.2056 0.4230 0.031 Uiso 1 1 calc R . .
H10B H 0.7429 0.2874 0.3897 0.031 Uiso 1 1 calc R . .
C11 C 0.59887(14) 0.30838(15) 0.04838(11) 0.0271(3) Uani 1 1 d . . .
C12 C 0.53475(19) 0.46144(19) -0.04883(12) 0.0430(4) Uani 1 1 d . . .
H12A H 0.5485 0.5468 -0.0588 0.064 Uiso 1 1 calc R . .
H12B H 0.4460 0.4465 -0.0408 0.064 Uiso 1 1 calc R . .
H12C H 0.5649 0.4163 -0.1002 0.064 Uiso 1 1 calc R . .
C13 C 0.34622(14) 0.41278(14) 0.36819(10) 0.0250(3) Uani 1 1 d . . .
C14 C 0.25126(13) 0.41012(15) 0.22047(10) 0.0256(3) Uani 1 1 d . . .
C15 C 0.31105(16) 0.39821(19) 0.12966(11) 0.0384(4) Uani 1 1 d . . .
H15A H 0.3695 0.4640 0.1205 0.058 Uiso 1 1 calc R . .
H15B H 0.2469 0.4008 0.0836 0.058 Uiso 1 1 calc R . .
H15C H 0.3555 0.3221 0.1261 0.058 Uiso 1 1 calc R . .
C16 C 0.17003(17) 0.30345(16) 0.24101(13) 0.0387(4) Uani 1 1 d . . .
H16A H 0.1302 0.3148 0.2989 0.058 Uiso 1 1 calc R . .
H16B H 0.2210 0.2311 0.2425 0.058 Uiso 1 1 calc R . .
H16C H 0.1064 0.2955 0.1949 0.058 Uiso 1 1 calc R . .
C17 C 0.18265(15) 0.52697(16) 0.22750(12) 0.0332(4) Uani 1 1 d . . .
H17A H 0.1470 0.5347 0.2871 0.050 Uiso 1 1 calc R . .
H17B H 0.1161 0.5291 0.1832 0.050 Uiso 1 1 calc R . .
H17C H 0.2402 0.5930 0.2167 0.050 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 C1 1.8097(19) . ?
S1 C6 1.8369(15) . ?
O1 C3 1.2077(18) . ?
N1 C3 1.367(2) . ?
N1 C6 1.4464(19) . ?
N1 C2 1.4555(19) . ?
C1 C2 1.564(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C11 1.513(2) . ?
C2 H2A 1.0000 . ?
N2 C13 1.3718(19) . ?
N2 C4 1.4696(19) . ?
N2 C7 1.476(2) . ?
O2 C11 1.198(2) . ?
O3 C11 1.328(2) . ?
O3 C12 1.446(2) . ?
C3 C4 1.535(2) . ?
C4 C10 1.5416(19) . ?
C4 C5 1.542(2) . ?
O4 C13 1.2112(19) . ?
O5 C13 1.3424(19) . ?
O5 C14 1.4725(16) . ?
C5 C6 1.528(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 1.0000 . ?
C7 C8 1.512(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C17 1.508(2) . ?
C14 C16 1.515(2) . ?
C14 C15 1.517(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9547060
