#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100676.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_8100676
loop_
_publ_author_name
'Kimber, M. C.'
'Ward, A. D.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of N-(6-methoxy-2-methyl-8-quinolyl)-[(5-dimethylamino)-
1-naphthylsulfonamide], C₂₃H₂₃N₃O₃S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              349
_journal_page_last               350
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C23 H23 N3 O3 S '
_chemical_formula_structural     'C23 H23 N3 O3 S'
_chemical_formula_sum            'C23 H23 N3 O3 S'
_chemical_formula_weight         421.5
_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                94.74(3)
_cell_angle_beta                 100.04(3)
_cell_angle_gamma                104.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.344(5)
_cell_length_b                   13.702(3)
_cell_length_c                   8.289(3)
_cell_measurement_temperature    173
_cell_volume                     1004.9(7)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.393
_cod_original_formula_sum        'C23 H23 N3 O3 S '
_cod_database_code               8100676
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
S8 S 0.46836(4) -0.37394(3) 0.18212(5) 0.02069(11) Uani 1 2 d . . .
O6 O 0.83331(14) -0.01427(9) 0.11295(16) 0.0321(3) Uani 1 2 d . . .
O8a O 0.39545(13) -0.45593(9) 0.26079(15) 0.0293(3) Uani 1 2 d . . .
O8b O 0.61786(12) -0.36693(9) 0.15615(15) 0.0268(3) Uani 1 2 d . . .
N1 N 0.30638(15) -0.14197(10) 0.34369(16) 0.0234(3) Uani 1 2 d . . .
H1n H 0.3821 -0.2707 0.3309 0.048 Uiso 1 2 d . . .
N8 N 0.47348(14) -0.27040(10) 0.30180(16) 0.0222(3) Uani 1 2 d . . .
N86 N -0.10592(15) -0.32795(11) -0.35132(17) 0.0257(3) Uani 1 2 d . . .
C2 C 0.22020(18) -0.08083(13) 0.3679(2) 0.0260(3) Uani 1 2 d . . .
C2a C 0.0739(2) -0.12483(15) 0.4195(2) 0.0348(4) Uani 1 2 d . . .
H2a H 0.0637 -0.1967 0.4308 0.0579(16) Uiso 1 2 calc R . .
H2b H -0.0101 -0.1183 0.3357 0.0579(16) Uiso 1 2 calc R . .
H2c H 0.0726 -0.0882 0.5257 0.0579(16) Uiso 1 2 calc R . .
C3 C 0.2606(2) 0.02222(13) 0.3430(2) 0.0309(4) Uani 1 2 d . . .
H3 H 0.1970 0.0645 0.3633 0.0386(11) Uiso 1 2 calc R . .
C4 C 0.3902(2) 0.06145(13) 0.2898(2) 0.0307(4) Uani 1 2 d . . .
H4 H 0.4171 0.1308 0.2733 0.0386(11) Uiso 1 2 calc R . .
C4a C 0.48460(18) -0.00208(12) 0.2593(2) 0.0245(3) Uani 1 2 d . . .
C5 C 0.61990(19) 0.03179(12) 0.1993(2) 0.0267(3) Uani 1 2 d . . .
H5 H 0.6529 0.1002 0.1796 0.0386(11) Uiso 1 2 calc R . .
C6 C 0.70157(18) -0.03631(12) 0.1706(2) 0.0250(3) Uani 1 2 d . . .
C6a C 0.8888(2) 0.08784(13) 0.0814(2) 0.0333(4) Uani 1 2 d . . .
H6a H 0.9828 0.0943 0.0411 0.0579(16) Uiso 1 2 calc R . .
H6b H 0.9076 0.1343 0.1838 0.0579(16) Uiso 1 2 calc R . .
H6c H 0.8138 0.1048 -0.0022 0.0579(16) Uiso 1 2 calc R . .
C7 C 0.65585(17) -0.13830(12) 0.2016(2) 0.0240(3) Uani 1 2 d . . .
H7 H 0.7151 -0.1838 0.1820 0.0386(11) Uiso 1 2 calc R . .
C8 C 0.52651(17) -0.17126(11) 0.25970(18) 0.0210(3) Uani 1 2 d . . .
C8a C 0.43610(17) -0.10354(12) 0.28912(18) 0.0215(3) Uani 1 2 d . . .
C81 C 0.35423(16) -0.36746(11) -0.00906(18) 0.0195(3) Uani 1 2 d . . .
C82 C 0.42490(18) -0.35533(13) -0.1404(2) 0.0252(3) Uani 1 2 d . . .
H82 H 0.5263 -0.3591 -0.1295 0.0386(11) Uiso 1 2 calc R . .
C83 C 0.34739(19) -0.33731(14) -0.2913(2) 0.0293(4) Uani 1 2 d . . .
H83 H 0.3966 -0.3286 -0.3823 0.0386(11) Uiso 1 2 calc R . .
C84 C 0.20123(18) -0.33223(13) -0.3077(2) 0.0252(3) Uani 1 2 d . . .
H84 H 0.1515 -0.3172 -0.4090 0.0386(11) Uiso 1 2 calc R . .
C85 C 0.12205(16) -0.34887(11) -0.17660(18) 0.0192(3) Uani 1 2 d . . .
C86 C -0.03222(16) -0.34509(11) -0.19511(19) 0.0209(2) Uani 1 2 d . . .
C86a C -0.2375(2) -0.28852(15) -0.3485(2) 0.0354(4) Uani 1 2 d . . .
H86a H -0.2805 -0.2791 -0.4608 0.0579(16) Uiso 1 2 calc R . .
H86b H -0.2072 -0.2233 -0.2772 0.0579(16) Uiso 1 2 calc R . .
H86c H -0.3129 -0.3368 -0.3055 0.0579(16) Uiso 1 2 calc R . .
C86b C -0.1466(2) -0.41590(15) -0.4797(2) 0.0344(4) Uani 1 2 d . . .
H86d H -0.1966 -0.3984 -0.5832 0.0579(16) Uiso 1 2 calc R . .
H86e H -0.2149 -0.4729 -0.4449 0.0579(16) Uiso 1 2 calc R . .
H86f H -0.0553 -0.4351 -0.4966 0.0579(16) Uiso 1 2 calc R . .
C87 C -0.10051(18) -0.35418(13) -0.0611(2) 0.0259(3) Uani 1 2 d . . .
H87 H -0.2010 -0.3487 -0.0711 0.0386(11) Uiso 1 2 calc R . .
C88 C -0.02350(18) -0.37150(13) 0.0905(2) 0.0280(4) Uani 1 2 d . . .
H88 H -0.0735 -0.3782 0.1810 0.0386(11) Uiso 1 2 calc R . .
C89 C 0.12164(17) -0.37896(12) 0.1111(2) 0.0242(3) Uani 1 2 d . . .
H89 H 0.1704 -0.3926 0.2141 0.0386(11) Uiso 1 2 calc R . .
C90 C 0.19932(16) -0.36631(11) -0.02126(18) 0.0189(3) Uani 1 2 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
S8 O8B 1.4318(13) . ?
S8 O8A 1.4337(13) . ?
S8 N8 1.6484(14) . ?
S8 C81 1.7709(17) . ?
O6 C6 1.372(2) . ?
O6 C6A 1.432(2) . ?
N1 C2 1.322(2) . ?
N1 C8A 1.368(2) . ?
N8 C8 1.423(2) . ?
N86 C86 1.423(2) . ?
N86 C86A 1.461(2) . ?
N86 C86B 1.467(2) . ?
C2 C3 1.413(2) . ?
C2 C2A 1.504(2) . ?
C3 C4 1.363(3) . ?
C4 C4A 1.419(2) . ?
C4A C8A 1.410(2) . ?
C4A C5 1.426(2) . ?
C5 C6 1.372(2) . ?
C6 C7 1.417(2) . ?
C7 C8 1.368(2) . ?
C8 C8A 1.432(2) . ?
C81 C82 1.370(2) . ?
C81 C90 1.437(2) . ?
C82 C83 1.404(2) . ?
C83 C84 1.368(2) . ?
C84 C85 1.421(2) . ?
C85 C90 1.431(2) . ?
C85 C86 1.437(2) . ?
C86 C87 1.374(2) . ?
C87 C88 1.403(2) . ?
C88 C89 1.367(2) . ?
C89 C90 1.417(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122384
