data_2013270
_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
;
loop_
_publ_author_name
  'Parvez, Masood'
  'Umbreen, Sumaira'
  'Ansari, Farzana Latif'
_chemical_formula_moiety  'C21 H16 Cl N O S'
_chemical_formula_sum  'C21 H16 Cl N O S'
_chemical_formula_iupac  'C21 H16 Cl N O S'
_chemical_formula_weight  365.86
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  18.036(9)
_cell_length_b  4.836(2)
_cell_length_c  19.790(11)
_cell_angle_alpha  90.00
_cell_angle_beta  97.02(2)
_cell_angle_gamma  90.00
_cell_volume  1713.2(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.419
_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
  C1 0.89138(13) 0.3863(5) 0.59156(12) 0.0292(6) Uani d . 1 . . C
  C2 0.85176(13) 0.3364(5) 0.64726(13) 0.0289(6) Uani d . 1 . . C
  S3 0.78231(3) 0.07528(13) 0.64579(3) 0.0319(2) Uani d . 1 . . S
  C4 0.70901(13) 0.1897(5) 0.57907(13) 0.0293(6) Uani d . 1 . . C
  H4 0.6878 0.0189 0.5557 0.035 Uiso calc R 1 . . H
  C5 0.74426(13) 0.3586(5) 0.52527(13) 0.0307(6) Uani d . 1 . . C
  H5A 0.7058 0.3970 0.4863 0.037 Uiso calc R 1 . . H
  H5B 0.7620 0.5379 0.5452 0.037 Uiso calc R 1 . . H
  C6 0.80873(13) 0.2076(5) 0.50029(13) 0.0293(6) Uani d . 1 . . C
  N7 0.87641(11) 0.2375(4) 0.52969(10) 0.0307(5) Uani d . 1 . . N
  C8 0.95000(14) 0.5748(5) 0.59769(13) 0.0333(6) Uani d . 1 . . C
  H8 0.9772 0.6067 0.5602 0.040 Uiso calc R 1 . . H
  C9 0.96897(14) 0.7162(5) 0.65808(14) 0.0345(6) Uani d . 1 . . C
  H9 1.0079 0.8494 0.6614 0.041 Uiso calc R 1 . . H
  C10 0.93128(14) 0.6641(5) 0.71396(14) 0.0346(6) Uani d . 1 . . C
  H10 0.9453 0.7583 0.7557 0.041 Uiso calc R 1 . . H
  C11 0.87314(14) 0.4741(5) 0.70867(13) 0.0324(6) Uani d . 1 . . C
  H11 0.8477 0.4374 0.7470 0.039 Uiso calc R 1 . . H
  C12 0.64449(13) 0.3399(5) 0.60472(13) 0.0302(6) Uani d . 1 . . C
  C13 0.57203(14) 0.2881(6) 0.57518(14) 0.0405(7) Uani d . 1 . . C
  H13 0.5638 0.1559 0.5396 0.049 Uiso calc R 1 . . H
  C14 0.51160(15) 0.4246(6) 0.59638(15) 0.0442(7) Uani d . 1 . . C
  H14 0.4623 0.3870 0.5756 0.053 Uiso calc R 1 . . H
  C15 0.52385(14) 0.6161(6) 0.64814(14) 0.0371(7) Uani d . 1 . . C
  C16 0.59512(14) 0.6760(5) 0.67793(14) 0.0364(6) Uani d . 1 . . C
  H16 0.6031 0.8114 0.7128 0.044 Uiso calc R 1 . . H
  C17 0.65493(13) 0.5363(5) 0.65639(13) 0.0326(6) Uani d . 1 . . C
  H17 0.7041 0.5753 0.6773 0.039 Uiso calc R 1 . . H
  C18 0.79630(14) 0.0132(5) 0.44247(12) 0.0296(6) Uani d . 1 . . C
  C19 0.72434(14) -0.0415(6) 0.41025(13) 0.0369(6) Uani d . 1 . . C
  H19 0.6833 0.0567 0.4244 0.044 Uiso calc R 1 . . H
  C20 0.71120(16) -0.2336(6) 0.35868(13) 0.0417(7) Uani d . 1 . . C
  H20 0.6619 -0.2660 0.3374 0.050 Uiso calc R 1 . . H
  C21 0.77109(17) -0.3793(6) 0.33824(14) 0.0425(7) Uani d . 1 . . C
  H21 0.7625 -0.5134 0.3031 0.051 Uiso calc R 1 . . H
  C22 0.84269(16) -0.3304(6) 0.36864(14) 0.0406(7) Uani d . 1 . . C
  H22 0.8832 -0.4308 0.3542 0.049 Uiso calc R 1 . . H
  C23 0.85631(14) -0.1354(5) 0.42036(13) 0.0325(6) Uani d . 1 . . C
  O24 0.92787(9) -0.0941(4) 0.44721(9) 0.0414(5) Uani d . 1 . . O
  H24 0.9291 0.0131 0.4807 0.062 Uiso calc R 1 . . H
  Cl25 0.44800(4) 0.78184(17) 0.67724(4) 0.0541(3) Uani d . 1 . . Cl
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
  C1 0.0245(13) 0.0320(14) 0.0307(14) 0.0054(11) 0.0023(10) -0.0001(11)
  C2 0.0229(13) 0.0306(14) 0.0324(14) 0.0038(10) -0.0002(11) 0.0041(11)
  S3 0.0287(4) 0.0313(4) 0.0349(4) 0.0005(3) 0.0007(3) 0.0059(3)
  C4 0.0288(13) 0.0289(14) 0.0295(14) 0.0014(11) 0.0005(11) -0.0023(11)
  C5 0.0300(13) 0.0316(14) 0.0297(14) 0.0035(11) 0.0007(11) 0.0014(11)
  C6 0.0288(13) 0.0291(14) 0.0299(14) 0.0034(11) 0.0036(11) 0.0049(11)
  N7 0.0287(11) 0.0334(12) 0.0303(12) -0.0017(9) 0.0043(9) -0.0003(10)
  C8 0.0284(13) 0.0352(15) 0.0361(15) 0.0010(12) 0.0034(11) 0.0042(12)
  C9 0.0271(13) 0.0341(15) 0.0414(16) -0.0015(11) 0.0005(12) -0.0021(13)
  C10 0.0325(14) 0.0328(15) 0.0364(16) 0.0048(12) -0.0036(12) -0.0007(12)
  C11 0.0323(14) 0.0327(15) 0.0315(15) 0.0063(12) 0.0014(11) 0.0043(12)
  C12 0.0290(13) 0.0303(14) 0.0311(15) -0.0010(11) 0.0023(11) 0.0049(11)
  C13 0.0308(15) 0.0483(17) 0.0406(17) 0.0020(13) -0.0028(12) -0.0065(13)
  C14 0.0260(14) 0.0544(19) 0.0504(18) 0.0010(13) -0.0024(12) -0.0062(15)
  C15 0.0282(14) 0.0394(16) 0.0449(17) 0.0061(12) 0.0091(12) 0.0039(13)
  C16 0.0375(15) 0.0354(15) 0.0370(16) 0.0015(12) 0.0072(12) -0.0016(12)
  C17 0.0227(13) 0.0344(15) 0.0407(16) -0.0021(11) 0.0033(11) -0.0006(12)
  C18 0.0322(14) 0.0304(14) 0.0264(14) 0.0002(11) 0.0049(11) 0.0025(11)
  C19 0.0358(15) 0.0433(16) 0.0315(15) 0.0032(12) 0.0040(12) -0.0002(13)
  C20 0.0435(16) 0.0443(17) 0.0352(16) -0.0016(13) -0.0039(13) -0.0034(14)
  C21 0.0585(19) 0.0412(17) 0.0277(15) -0.0022(14) 0.0052(13) -0.0048(13)
  C22 0.0485(17) 0.0408(16) 0.0348(16) 0.0026(13) 0.0138(13) -0.0025(13)
  C23 0.0349(15) 0.0362(15) 0.0274(14) -0.0007(12) 0.0077(11) 0.0064(11)
  O24 0.0331(10) 0.0493(12) 0.0432(12) 0.0031(9) 0.0100(8) -0.0089(9)
  Cl25 0.0342(4) 0.0629(5) 0.0673(6) 0.0121(3) 0.0146(4) -0.0054(4)
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
  C1 C8 . 1.390(3) n
  C1 C2 . 1.406(4) n
  C1 N7 . 1.418(3) y
  C2 C11 . 1.398(3) n
  C2 S3 . 1.776(3) y
  S3 C4 . 1.836(2) y
  C4 C12 . 1.511(4) n
  C4 C5 . 1.540(4) n
  C4 H4 . 1.0000 n
  C5 C6 . 1.507(3) n
  C5 H5A . 0.9900 n
  C5 H5B . 0.9900 n
  C6 N7 . 1.295(3) y
  C6 C18 . 1.477(3) n
  C8 C9 . 1.383(4) n
  C8 H8 . 0.9500 n
  C9 C10 . 1.390(4) n
  C9 H9 . 0.9500 n
  C10 C11 . 1.389(4) n
  C10 H10 . 0.9500 n
  C11 H11 . 0.9500 n
  C12 C13 . 1.388(3) n
  C12 C17 . 1.391(4) n
  C13 C14 . 1.382(4) n
  C13 H13 . 0.9500 n
  C14 C15 . 1.378(4) n
  C14 H14 . 0.9500 n
  C15 C16 . 1.378(4) n
  C15 Cl25 . 1.743(3) y
  C16 C17 . 1.383(4) n
  C16 H16 . 0.9500 n
  C17 H17 . 0.9500 n
  C18 C19 . 1.400(3) n
  C18 C23 . 1.413(4) n
  C19 C20 . 1.379(4) n
  C19 H19 . 0.9500 n
  C20 C21 . 1.390(4) n
  C20 H20 . 0.9500 n
  C21 C22 . 1.377(4) n
  C21 H21 . 0.9500 n
  C22 C23 . 1.391(4) n
  C22 H22 . 0.9500 n
  C23 O24 . 1.349(3) y
  O24 H24 . 0.8400 n