#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020423.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_4020423
loop_
_publ_author_name
'Shengming Ma'
'Zhenhua Gu'
'Zhanqian Yu'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6291
_journal_page_last               6294
_journal_paper_doi               10.1021/jo0507441
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C18 H19 N O4 S'
_chemical_formula_sum            'C18 H19 N O4 S'
_chemical_formula_weight         345.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.08(2)
_cell_angle_beta                 83.70(2)
_cell_angle_gamma                85.63(2)
_cell_formula_units_Z            2
_cell_length_a                   7.109(2)
_cell_length_b                   9.531(2)
_cell_length_c                   13.161(3)
_cell_measurement_temperature    298.1
_cell_volume                     871.5(4)
_exptl_crystal_density_diffrn    1.316
_cod_database_code               4020423
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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 0.0794(2) 0.4383(1) 0.2504(1) 0.0481(4) Uani 1.00 1 d . . .
O1 O -0.0660(6) 0.7351(4) 0.2478(3) 0.049(1) Uani 1.00 1 d . . .
O2 O -0.3239(6) 1.0956(5) 0.5679(3) 0.056(1) Uani 1.00 1 d . . .
O3 O -0.0887(7) 0.4231(5) 0.2020(4) 0.069(2) Uani 1.00 1 d . . .
O4 O 0.1853(7) 0.3097(4) 0.2909(3) 0.064(1) Uani 1.00 1 d . . .
N1 N 0.0250(7) 0.5214(5) 0.3488(4) 0.047(1) Uani 1.00 1 d . . .
C1 C -0.0407(8) 0.6521(6) 0.3395(4) 0.043(2) Uani 1.00 1 d . . .
C2 C -0.0955(8) 0.7315(6) 0.4222(4) 0.045(2) Uani 1.00 1 d . . .
C3 C -0.1454(8) 0.8665(6) 0.3831(4) 0.043(1) Uani 1.00 1 d . . .
C4 C -0.1250(9) 0.8817(6) 0.2661(4) 0.047(2) Uani 1.00 1 d . . .
C5 C -0.312(1) 0.9231(7) 0.2190(5) 0.067(2) Uani 1.00 1 d . . .
C6 C 0.036(1) 0.9727(7) 0.2131(5) 0.068(2) Uani 1.00 1 d . . .
C7 C -0.2130(8) 0.9825(6) 0.4377(4) 0.043(2) Uani 1.00 1 d . . .
C8 C -0.2487(8) 1.1311(6) 0.3979(5) 0.050(2) Uani 1.00 1 d . . .
C9 C -0.3141(8) 1.1950(6) 0.4781(5) 0.053(2) Uani 1.00 1 d . . .
C10 C -0.2612(8) 0.9684(6) 0.5404(5) 0.049(2) Uani 1.00 1 d . . .
C11 C -0.382(1) 1.3411(7) 0.4914(6) 0.072(2) Uani 1.00 1 d . . .
C12 C 0.2360(8) 0.5424(6) 0.1600(4) 0.043(2) Uani 1.00 1 d . . .
C13 C 0.1771(9) 0.6143(7) 0.0682(4) 0.052(2) Uani 1.00 1 d . . .
C14 C 0.303(1) 0.6932(7) -0.0008(5) 0.058(2) Uani 1.00 1 d . . .
C15 C 0.4873(9) 0.7037(6) 0.0185(5) 0.051(2) Uani 1.00 1 d . . .
C16 C 0.5442(9) 0.6287(7) 0.1104(5) 0.058(2) Uani 1.00 1 d . . .
C17 C 0.4225(9) 0.5472(6) 0.1815(5) 0.053(2) Uani 1.00 1 d . . .
C18 C 0.625(1) 0.7926(8) -0.0562(6) 0.073(2) Uani 1.00 1 d . . .
H1 H -0.2527(8) 0.8809(6) 0.5873(5) 0.059(2) Uiso 1.00 1 c . . .
H2 H -0.2298(8) 1.1757(6) 0.3275(5) 0.060(2) Uiso 1.00 1 c . . .
H3 H -0.0953(8) 0.6940(6) 0.4939(4) 0.052(2) Uiso 1.00 1 c . . .
H4 H 0.0503(9) 0.6099(7) 0.0530(4) 0.062(2) Uiso 1.00 1 c . . .
H5 H 0.261(1) 0.7436(7) -0.0638(5) 0.068(2) Uiso 1.00 1 c . . .
H6 H 0.6712(9) 0.6333(7) 0.1252(5) 0.069(2) Uiso 1.00 1 c . . .
H7 H 0.4653(9) 0.4952(6) 0.2438(5) 0.062(2) Uiso 1.00 1 c . . .
H8 H -0.308(1) 1.3743(7) 0.5369(6) 0.086(3) Uiso 1.00 1 c . . .
H9 H -0.372(1) 1.4016(7) 0.4259(6) 0.087(3) Uiso 1.00 1 c . . .
H10 H -0.511(1) 1.3419(7) 0.5196(6) 0.086(3) Uiso 1.00 1 c . . .
H11 H 0.730(1) 0.7333(8) -0.0768(6) 0.085(3) Uiso 1.00 1 c . . .
H12 H 0.565(1) 0.8376(8) -0.1156(6) 0.085(3) Uiso 1.00 1 c . . .
H13 H 0.666(1) 0.8633(8) -0.0223(6) 0.085(3) Uiso 1.00 1 c . . .
H14 H 0.148(1) 0.9389(7) 0.2450(5) 0.079(3) Uiso 1.00 1 c . . .
H15 H 0.056(1) 0.9668(7) 0.1414(5) 0.079(2) Uiso 1.00 1 c . . .
H16 H 0.006(1) 1.0692(7) 0.2213(5) 0.079(3) Uiso 1.00 1 c . . .
H17 H -0.353(1) 1.0176(7) 0.2289(5) 0.082(3) Uiso 1.00 1 c . . .
H18 H -0.299(1) 0.9184(7) 0.1470(5) 0.082(3) Uiso 1.00 1 c . . .
H19 H -0.404(1) 0.8591(7) 0.2535(5) 0.082(3) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . O3 . 1.442 yes
S1 . O4 . 1.441 yes
S1 . N1 . 1.628 yes
S1 . C12 . 1.763 yes
O1 . C1 . 1.346 yes
O1 . C4 . 1.480 yes
O2 . C9 . 1.380 yes
O2 . C10 . 1.353 yes
N1 . C1 . 1.287 yes
C1 . C2 . 1.433 yes
C2 . C3 . 1.337 yes
C2 . H3 . 0.95 no
C3 . C4 . 1.513 yes
C3 . C7 . 1.445 yes
C4 . C5 . 1.527 yes
C4 . C6 . 1.522 yes
C5 . H17 . 0.95 no
C5 . H18 . 0.95 no
C5 . H19 . 0.95 no
C6 . H14 . 0.95 no
C6 . H15 . 0.95 no
C6 . H16 . 0.95 no
C7 . C8 . 1.437 yes
C7 . C10 . 1.343 yes
C8 . C9 . 1.331 yes
C8 . H2 . 0.95 no
C9 . C11 . 1.473 yes
C10 . H1 . 0.95 no
C11 . H8 . 0.95 no
C11 . H9 . 0.95 no
C11 . H10 . 0.95 no
C12 . C13 . 1.374 yes
C12 . C17 . 1.392 yes
C13 . C14 . 1.370 yes
C13 . H4 . 0.95 no
C14 . C15 . 1.376 yes
C14 . H5 . 0.95 no
C15 . C16 . 1.380 yes
C15 . C18 . 1.504 yes
C16 . C17 . 1.379 yes
C16 . H6 . 0.95 no
C17 . H7 . 0.95 no
C18 . H11 . 0.95 no
C18 . H12 . 0.95 no
C18 . H13 . 0.95 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9534858
