#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101085.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_8101085
loop_
_publ_author_name
'Kimber, M. C.'
'Lincoln, S. F.'
'Ward, A. D.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 4-methyl-N-(2-methoxy-5-acridinyl)benzene sulfonamide, 
C₂₁H₁₈N₂O₃S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              547
_journal_page_last               548
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C21 H18 N2 O3 S '
_chemical_formula_structural     'C21 H18 N2 O3 S '
_chemical_formula_sum            'C21 H18 N2 O3 S'
_chemical_formula_weight         378.44
_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                90.88(8)
_cell_angle_beta                 107.08(5)
_cell_angle_gamma                105.90(7)
_cell_formula_units_Z            2
_cell_length_a                   8.766(6)
_cell_length_b                   13.67(1)
_cell_length_c                   8.274(5)
_cell_measurement_temperature    293
_cell_volume                     906(1)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.387
_cod_original_formula_sum        'C21 H18 N2 O3 S '
_cod_database_code               8101085
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
S5 S 0.65707(9) 0.38234(4) 0.74960(8) 0.0549(2) Uani 1 2 d . . .
O2 O 0.7910(2) -0.26120(13) 1.0845(2) 0.0689(5) Uani 1 2 d . . .
O5A O 0.5190(3) 0.41783(15) 0.6654(3) 0.0750(6) Uani 1 2 d . . .
O5B O 0.7763(3) 0.43786(13) 0.9030(2) 0.0724(6) Uani 1 2 d . . .
N5 N 0.5882(2) 0.26814(14) 0.8045(2) 0.0509(5) Uani 1 2 d . . .
H5 H 0.6866 0.2517 0.8928 0.099(3) Uiso 1 2 d . . .
N10 N 0.6410(2) 0.09048(12) 0.8725(2) 0.0414(4) Uani 1 2 d . . .
C1 C 0.6029(3) -0.18688(16) 0.8869(3) 0.0488(5) Uani 1 2 d . . .
H1 H 0.5341 -0.2503 0.8314 0.079(2) Uiso 1 2 calc R . .
C1A C 0.5638(3) -0.09550(15) 0.8319(3) 0.0428(4) Uani 1 2 d . . .
C2 C 0.7398(3) -0.18086(17) 1.0192(3) 0.0497(5) Uani 1 2 d . . .
C2' C 0.6895(4) -0.36084(19) 1.0103(4) 0.0748(8) Uani 1 2 d . . .
H2A H 0.7385 -0.4107 1.0673 0.119(3) Uiso 1 2 calc R . .
H2B H 0.6810 -0.3678 0.8921 0.119(3) Uiso 1 2 calc R . .
H2C H 0.5803 -0.3715 1.0214 0.119(3) Uiso 1 2 calc R . .
C3 C 0.8455(3) -0.08443(19) 1.1040(3) 0.0579(6) Uani 1 2 d . . .
H3 H 0.9399 -0.0814 1.1947 0.079(2) Uiso 1 2 calc R . .
C4A C 0.6691(2) 0.00141(15) 0.9170(3) 0.0407(4) Uani 1 2 d . . .
C4 C 0.8117(3) 0.00316(17) 1.0554(3) 0.0520(5) Uani 1 2 d . . .
H4 H 0.8827 0.0655 1.1134 0.079(2) Uiso 1 2 calc R . .
C5A C 0.5060(3) 0.08691(16) 0.7408(3) 0.0422(5) Uani 1 2 d . . .
C5 C 0.4758(3) 0.18231(17) 0.6949(3) 0.0467(5) Uani 1 2 d . . .
C6 C 0.3429(3) 0.1843(2) 0.5603(3) 0.0606(6) Uani 1 2 d . . .
H6 H 0.3246 0.2464 0.5305 0.079(2) Uiso 1 2 calc R . .
C7 C 0.2332(3) 0.0919(2) 0.4664(4) 0.0693(7) Uani 1 2 d . . .
H7 H 0.1438 0.0942 0.3738 0.079(2) Uiso 1 2 calc R . .
C8A C 0.3923(3) -0.00570(18) 0.6463(3) 0.0487(5) Uani 1 2 d . . .
C8 C 0.2547(3) -0.0001(2) 0.5075(3) 0.0647(7) Uani 1 2 d . . .
H8 H 0.1790 -0.0599 0.4445 0.079(2) Uiso 1 2 calc R . .
C9 C 0.4246(3) -0.09648(17) 0.6959(3) 0.0511(5) Uani 1 2 d . . .
H9 H 0.3527 -0.1585 0.6376 0.079(2) Uiso 1 2 calc R . .
C51 C 0.7621(3) 0.36910(15) 0.6033(3) 0.0448(5) Uani 1 2 d . . .
C52 C 0.7217(3) 0.40594(16) 0.4463(3) 0.0504(5) Uani 1 2 d . . .
H52 H 0.6367 0.4370 0.4153 0.079(2) Uiso 1 2 calc R . .
C53 C 0.8099(3) 0.39572(18) 0.3360(3) 0.0546(6) Uani 1 2 d . . .
H53 H 0.7836 0.4206 0.2305 0.079(2) Uiso 1 2 calc R . .
C54' C 1.0293(4) 0.3369(2) 0.2581(4) 0.0812(9) Uani 1 2 d . . .
H54A H 1.1115 0.3032 0.3097 0.119(3) Uiso 1 2 calc R . .
H54B H 1.0834 0.4029 0.2313 0.119(3) Uiso 1 2 calc R . .
H54C H 0.9526 0.2965 0.1557 0.119(3) Uiso 1 2 calc R . .
C54 C 0.9361(3) 0.34946(17) 0.3792(3) 0.0547(6) Uani 1 2 d . . .
C55 C 0.9743(3) 0.3142(2) 0.5382(3) 0.0605(6) Uani 1 2 d . . .
H55 H 1.0600 0.2837 0.5700 0.079(2) Uiso 1 2 calc R . .
C56 C 0.8888(3) 0.32321(19) 0.6494(3) 0.0565(6) Uani 1 2 d . . .
H56 H 0.9157 0.2987 0.7552 0.079(2) Uiso 1 2 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
S5 O5A 1.422(2) . ?
S5 O5B 1.427(2) . ?
S5 N5 1.635(2) . ?
S5 C51 1.756(2) . ?
O2 C2 1.358(3) . ?
O2 C2' 1.419(4) . ?
N5 C5 1.407(3) . ?
N10 C5A 1.341(3) . ?
N10 C4A 1.343(3) . ?
C1 C2 1.348(3) . ?
C1 C1A 1.430(3) . ?
C1A C9 1.392(3) . ?
C1A C4A 1.422(3) . ?
C2 C3 1.417(4) . ?
C3 C4 1.350(3) . ?
C4A C4 1.420(3) . ?
C5A C8A 1.424(3) . ?
C5A C5 1.435(3) . ?
C5 C6 1.361(3) . ?
C6 C7 1.410(4) . ?
C7 C8 1.356(4) . ?
C8A C9 1.388(3) . ?
C8A C8 1.422(3) . ?
C51 C52 1.384(3) . ?
C51 C56 1.383(3) . ?
C52 C53 1.386(3) . ?
C53 C54 1.381(3) . ?
C54' C54 1.502(4) . ?
C54 C55 1.387(4) . ?
C55 C56 1.370(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4416636
