#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013271.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_2013271
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o298
_journal_page_last  o301
_publ_section_title
;
Derivatives of 4-(2-Hydroxylphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Parvez, Masood'
  'Umbreen, Sumaira'
  'Ansari, Farzana Latif'
_chemical_formula_moiety  'C22 H19 N O S'
_chemical_formula_sum  'C22 H19 N O S'
_chemical_formula_iupac  'C22 H19 N O S'
_chemical_formula_weight  345.44
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.8678(11)
_cell_length_b  17.563(3)
_cell_length_c  20.129(5)
_cell_angle_alpha  90.00
_cell_angle_beta  93.078(8)
_cell_angle_gamma  90.00
_cell_volume  1718.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.335
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S3 0.75407(8) 0.97332(2) 0.76225(2) 0.02867(12) Uani d . 1 . . S
  O24 0.4199(2) 1.08023(7) 0.53490(6) 0.0372(3) Uani d . 1 . . O
  H24 0.5355 1.0484 0.5502 0.056 Uiso calc R 1 . . H
  N7 0.7929(3) 1.02570(7) 0.61496(7) 0.0286(3) Uani d . 1 . . N
  C1 0.9544(3) 0.96218(8) 0.63529(8) 0.0275(4) Uani d . 1 . . C
  C2 0.9610(3) 0.93421(8) 0.70116(8) 0.0261(3) Uani d . 1 . . C
  C4 0.8922(3) 1.07002(8) 0.77382(8) 0.0248(3) Uani d . 1 . . C
  H4 0.7334 1.1038 0.7830 0.030 Uiso calc R 1 . . H
  C5 1.0070(3) 1.09768(8) 0.70857(7) 0.0241(3) Uani d . 1 . . C
  H5A 1.0568 1.1522 0.7130 0.029 Uiso calc R 1 . . H
  H5B 1.1766 1.0689 0.7003 0.029 Uiso calc R 1 . . H
  C6 0.8036(3) 1.08796(8) 0.64949(8) 0.0255(3) Uani d . 1 . . C
  C8 1.1034(4) 0.92505(9) 0.58796(9) 0.0337(4) Uani d . 1 . . C
  H8 1.0946 0.9429 0.5433 0.040 Uiso calc R 1 . . H
  C9 1.2640(4) 0.86245(10) 0.60509(9) 0.0372(4) Uani d . 1 . . C
  H9 1.3693 0.8386 0.5726 0.045 Uiso calc R 1 . . H
  C10 1.2719(4) 0.83440(9) 0.66957(9) 0.0357(4) Uani d . 1 . . C
  H10 1.3813 0.7911 0.6812 0.043 Uiso calc R 1 . . H
  C11 1.1193(3) 0.86986(8) 0.71693(8) 0.0300(4) Uani d . 1 . . C
  H11 1.1227 0.8500 0.7609 0.036 Uiso calc R 1 . . H
  C12 1.1067(3) 1.08076(9) 0.83093(8) 0.0261(3) Uani d . 1 . . C
  C13 1.1624(4) 1.15475(10) 0.85255(9) 0.0356(4) Uani d . 1 . . C
  H13 1.0621 1.1959 0.8325 0.043 Uiso calc R 1 . . H
  C14 1.3616(4) 1.16946(10) 0.90279(9) 0.0415(4) Uani d . 1 . . C
  H14 1.3929 1.2204 0.9172 0.050 Uiso calc R 1 . . H
  C15 1.5161(3) 1.11078(11) 0.93230(8) 0.0385(4) Uani d . 1 . . C
  C16 1.4609(4) 1.03739(11) 0.91070(9) 0.0381(4) Uani d . 1 . . C
  H16 1.5636 0.9963 0.9302 0.046 Uiso calc R 1 . . H
  C17 1.2574(3) 1.02219(9) 0.86084(8) 0.0310(4) Uani d . 1 . . C
  H17 1.2223 0.9711 0.8474 0.037 Uiso calc R 1 . . H
  C18 0.6112(3) 1.14960(8) 0.63026(8) 0.0254(3) Uani d . 1 . . C
  C19 0.5986(3) 1.21651(9) 0.66801(8) 0.0302(4) Uani d . 1 . . C
  H19 0.7206 1.2224 0.7061 0.036 Uiso calc R 1 . . H
  C20 0.4140(4) 1.27421(9) 0.65152(9) 0.0353(4) Uani d . 1 . . C
  H20 0.4087 1.3188 0.6781 0.042 Uiso calc R 1 . . H
  C21 0.2370(4) 1.26611(10) 0.59573(9) 0.0388(4) Uani d . 1 . . C
  H21 0.1103 1.3056 0.5838 0.047 Uiso calc R 1 . . H
  C22 0.2431(3) 1.20111(10) 0.55730(9) 0.0372(4) Uani d . 1 . . C
  H22 0.1210 1.1964 0.5191 0.045 Uiso calc R 1 . . H
  C23 0.4259(3) 1.14234(9) 0.57384(8) 0.0287(4) Uani d . 1 . . C
  C25 1.7345(4) 1.12760(13) 0.98684(9) 0.0541(6) Uani d . 1 . . C
  H25A 1.7426 1.1826 0.9950 0.081 Uiso calc PR 0.50 . . H
  H25B 1.9136 1.1098 0.9731 0.081 Uiso calc PR 0.50 . . H
  H25C 1.6886 1.1013 1.0277 0.081 Uiso calc PR 0.50 . . H
  H25D 1.8206 1.0799 1.0022 0.081 Uiso calc PR 0.50 . . H
  H25E 1.6496 1.1526 1.0241 0.081 Uiso calc PR 0.50 . . H
  H25F 1.8746 1.1612 0.9695 0.081 Uiso calc PR 0.50 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S3 0.0290(2) 0.0248(2) 0.0324(2) -0.00593(16) 0.00292(16) -0.00182(16)
  O24 0.0432(7) 0.0354(6) 0.0317(7) 0.0064(5) -0.0106(5) -0.0039(5)
  N7 0.0311(7) 0.0258(7) 0.0284(7) 0.0027(6) -0.0029(6) -0.0014(6)
  C1 0.0287(8) 0.0236(7) 0.0294(9) -0.0008(6) -0.0048(7) -0.0024(6)
  C2 0.0264(8) 0.0220(7) 0.0297(9) -0.0034(6) -0.0015(6) -0.0023(6)
  C4 0.0251(7) 0.0210(7) 0.0280(8) -0.0018(6) -0.0020(6) -0.0012(6)
  C5 0.0241(7) 0.0217(7) 0.0262(8) -0.0009(6) -0.0017(6) 0.0003(6)
  C6 0.0257(8) 0.0245(8) 0.0259(8) -0.0016(6) -0.0014(6) 0.0022(6)
  C8 0.0435(10) 0.0282(8) 0.0292(9) 0.0038(7) -0.0009(8) -0.0013(7)
  C9 0.0450(10) 0.0292(8) 0.0378(10) 0.0075(8) 0.0051(8) -0.0043(7)
  C10 0.0385(9) 0.0250(8) 0.0432(11) 0.0051(7) -0.0020(8) 0.0021(7)
  C11 0.0358(9) 0.0226(8) 0.0312(9) -0.0028(7) -0.0022(7) 0.0015(7)
  C12 0.0254(8) 0.0299(8) 0.0230(8) -0.0032(6) 0.0012(6) 0.0005(6)
  C13 0.0432(10) 0.0294(9) 0.0337(10) -0.0062(7) -0.0038(8) 0.0012(7)
  C14 0.0486(11) 0.0421(10) 0.0332(10) -0.0178(9) -0.0024(8) -0.0053(8)
  C15 0.0321(9) 0.0597(12) 0.0235(9) -0.0124(8) 0.0001(7) -0.0014(8)
  C16 0.0328(9) 0.0521(11) 0.0290(9) 0.0025(8) -0.0030(7) 0.0032(8)
  C17 0.0308(8) 0.0334(9) 0.0287(9) 0.0007(7) 0.0003(7) -0.0007(7)
  C18 0.0252(8) 0.0251(7) 0.0258(8) -0.0006(6) -0.0009(6) 0.0028(6)
  C19 0.0314(9) 0.0261(8) 0.0325(9) 0.0004(7) -0.0036(7) -0.0006(7)
  C20 0.0375(9) 0.0270(8) 0.0413(10) 0.0036(7) -0.0002(8) -0.0027(7)
  C21 0.0342(9) 0.0345(9) 0.0470(11) 0.0091(7) -0.0031(8) 0.0059(8)
  C22 0.0352(9) 0.0393(10) 0.0361(10) 0.0041(8) -0.0090(8) 0.0069(8)
  C23 0.0300(8) 0.0303(8) 0.0257(9) -0.0011(7) -0.0004(7) 0.0022(7)
  C25 0.0434(11) 0.0857(16) 0.0322(11) -0.0225(11) -0.0087(9) -0.0034(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S3 C2 . 1.7696(17) y
  S3 C4 . 1.8368(15) y
  O24 C23 . 1.3427(19) y
  O24 H24 . 0.8400 n
  N7 C6 . 1.2952(19) y
  N7 C1 . 1.4128(19) y
  C1 C8 . 1.390(2) n
  C1 C2 . 1.413(2) n
  C2 C11 . 1.395(2) n
  C4 C12 . 1.523(2) n
  C4 C5 . 1.534(2) n
  C4 H4 . 1.0000 n
  C5 C6 . 1.516(2) n
  C5 H5A . 0.9900 n
  C5 H5B . 0.9900 n
  C6 C18 . 1.470(2) n
  C8 C9 . 1.382(2) n
  C8 H8 . 0.9500 n
  C9 C10 . 1.387(2) n
  C9 H9 . 0.9500 n
  C10 C11 . 1.387(2) n
  C10 H10 . 0.9500 n
  C11 H11 . 0.9500 n
  C12 C17 . 1.383(2) n
  C12 C13 . 1.392(2) n
  C13 C14 . 1.387(2) n
  C13 H13 . 0.9500 n
  C14 C15 . 1.390(3) n
  C14 H14 . 0.9500 n
  C15 C16 . 1.382(3) n
  C15 C25 . 1.516(2) n
  C16 C17 . 1.397(2) n
  C16 H16 . 0.9500 n
  C17 H17 . 0.9500 n
  C18 C19 . 1.403(2) n
  C18 C23 . 1.418(2) n
  C19 C20 . 1.383(2) n
  C19 H19 . 0.9500 n
  C20 C21 . 1.386(2) n
  C20 H20 . 0.9500 n
  C21 C22 . 1.380(2) n
  C21 H21 . 0.9500 n
  C22 C23 . 1.392(2) n
  C22 H22 . 0.9500 n
  C25 H25A . 0.9800 n
  C25 H25B . 0.9800 n
  C25 H25C . 0.9800 n
  C25 H25D . 0.9800 n
  C25 H25E . 0.9800 n
  C25 H25F . 0.9800 n
_cod_database_code 2013271