#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014062.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_2014062
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o346
_journal_page_last  o349
_publ_section_title
;
(R)-2,3,4,5-Tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine and
rac-5-benzoyl-2,3,4,5-tetrahydro-2,2,4-trimethyl-1,5-benzothiazepine:
chains built from N---H...S and C---H...\p(arene) hydrogen bonds
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Muthukumar, Manivannan '
  'Thanikasalam, Kanagasabapathy'
  'Mohamed, E. Mothi'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C12 H17 N S'
_chemical_formula_sum  'C12 H17 N S'
_chemical_formula_iupac  'C12 H17 N S'
_chemical_formula_weight  207.34
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.2644(4)
_cell_length_b  7.8657(3)
_cell_length_c  10.1522(5)
_cell_angle_alpha  90.00
_cell_angle_beta  103.190(2)
_cell_angle_gamma  90.00
_cell_volume  564.79(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.219
_diffrn_ambient_temperature  120(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
  S1 0.65175(4) 0.59519(4) 0.23697(3) 0.01927(10) Uani d . 1 . . S
  N5 0.46296(17) 0.27383(17) 0.09340(12) 0.0199(3) Uani d . 1 . . N
  C2 0.41383(19) 0.6000(2) 0.27237(13) 0.0200(3) Uani d . 1 . . C
  C3 0.2687(2) 0.5047(2) 0.16415(15) 0.0220(3) Uani d . 1 . . C
  C4 0.2946(2) 0.3147(2) 0.14725(15) 0.0211(3) Uani d . 1 . . C
  C6 0.71740(19) 0.0847(2) 0.20656(14) 0.0217(3) Uani d . 1 . . C
  C7 0.8880(2) 0.05871(19) 0.29864(16) 0.0246(4) Uani d . 1 . . C
  C8 0.9793(2) 0.1924(2) 0.37585(16) 0.0237(3) Uani d . 1 . . C
  C9 0.8985(2) 0.3531(2) 0.35941(15) 0.0209(3) Uani d . 1 . . C
  C10 0.7285(2) 0.38228(18) 0.26592(15) 0.0180(3) Uani d . 1 . . C
  C11 0.6348(2) 0.24709(19) 0.18887(14) 0.0180(3) Uani d . 1 . . C
  C21 0.3609(2) 0.7895(2) 0.26204(16) 0.0285(4) Uani d . 1 . . C
  C22 0.4233(2) 0.5345(2) 0.41487(16) 0.0268(3) Uani d . 1 . . C
  C41 0.1203(2) 0.2441(2) 0.04820(16) 0.0264(4) Uani d . 1 . . C
  H3A 0.1427 0.5223 0.1839 0.026 Uiso calc R 1 . . H
  H3B 0.2660 0.5596 0.0760 0.026 Uiso calc R 1 . . H
  H4 0.3073 0.2577 0.2369 0.025 Uiso calc R 1 . . H
  H5 0.4397 0.1812 0.0322 0.024 Uiso d R 1 . . H
  H6 0.6557 -0.0083 0.1549 0.026 Uiso calc R 1 . . H
  H7 0.9428 -0.0515 0.3089 0.030 Uiso calc R 1 . . H
  H8 1.0958 0.1741 0.4393 0.028 Uiso calc R 1 . . H
  H9 0.9600 0.4448 0.4128 0.025 Uiso calc R 1 . . H
  H21A 0.2366 0.8048 0.2828 0.043 Uiso calc R 1 . . H
  H21B 0.3565 0.8299 0.1701 0.043 Uiso calc R 1 . . H
  H21C 0.4557 0.8545 0.3267 0.043 Uiso calc R 1 . . H
  H22A 0.2982 0.5438 0.4353 0.040 Uiso calc R 1 . . H
  H22B 0.5144 0.6024 0.4799 0.040 Uiso calc R 1 . . H
  H22C 0.4633 0.4153 0.4211 0.040 Uiso calc R 1 . . H
  H41A 0.1100 0.2960 -0.0409 0.040 Uiso calc R 1 . . H
  H41B 0.0068 0.2705 0.0811 0.040 Uiso calc R 1 . . H
  H41C 0.1326 0.1206 0.0410 0.040 Uiso calc R 1 . . 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
  S1 0.01718(17) 0.01833(16) 0.02206(17) -0.00159(16) 0.00397(12) 0.00181(16)
  N5 0.0164(6) 0.0241(7) 0.0182(6) -0.0013(5) 0.0015(5) -0.0052(5)
  C2 0.0178(6) 0.0225(7) 0.0206(6) -0.0007(8) 0.0058(5) -0.0010(7)
  C3 0.0163(7) 0.0290(9) 0.0203(8) 0.0009(6) 0.0034(6) 0.0004(6)
  C4 0.0154(7) 0.0270(8) 0.0210(7) -0.0036(6) 0.0040(6) -0.0008(6)
  C6 0.0215(7) 0.0210(7) 0.0238(7) -0.0020(7) 0.0077(5) -0.0010(7)
  C7 0.0245(8) 0.0242(10) 0.0273(8) 0.0054(6) 0.0104(6) 0.0038(6)
  C8 0.0168(7) 0.0319(9) 0.0220(8) 0.0035(7) 0.0038(6) 0.0065(6)
  C9 0.0172(7) 0.0269(8) 0.0182(7) -0.0023(6) 0.0031(6) -0.0014(6)
  C10 0.0161(7) 0.0200(8) 0.0192(7) -0.0005(6) 0.0066(6) 0.0011(6)
  C11 0.0167(7) 0.0224(8) 0.0155(7) 0.0001(6) 0.0048(5) -0.0006(6)
  C21 0.0267(9) 0.0256(9) 0.0337(9) 0.0066(7) 0.0078(7) -0.0018(7)
  C22 0.0266(8) 0.0336(8) 0.0211(8) -0.0016(7) 0.0076(6) -0.0009(6)
  C41 0.0192(8) 0.0354(10) 0.0236(8) -0.0067(7) 0.0023(6) -0.0041(7)
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
  S1 C10 . 1.7682(15) no
  S1 C2 . 1.8443(13) no
  C2 C22 . 1.522(2) no
  C2 C3 . 1.534(2) no
  C2 C21 . 1.537(3) no
  C21 H21A . 0.98 no
  C21 H21B . 0.98 no
  C21 H21C . 0.98 no
  C22 H22A . 0.98 no
  C22 H22B . 0.98 no
  C22 H22C . 0.98 no
  C3 C4 . 1.521(2) no
  C3 H3A . 0.99 no
  C3 H3B . 0.99 no
  C4 N5 . 1.4842(19) no
  C4 C41 . 1.530(2) no
  C4 H4 . 1.00 no
  C41 H41A . 0.98 no
  C41 H41B . 0.98 no
  C41 H41C . 0.98 no
  N5 C11 . 1.4107(18) no
  N5 H5 . 0.9475 no
  C6 C7 . 1.387(2) no
  C6 C11 . 1.406(2) no
  C6 H6 . 0.95 no
  C7 C8 . 1.386(2) no
  C7 H7 . 0.95 no
  C8 C9 . 1.388(2) no
  C8 H8 . 0.95 no
  C9 C10 . 1.394(2) no
  C9 H9 . 0.95 no
  C10 C11 . 1.401(2) no
_cod_database_code 2014062