7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin-11-yl)amino]heptanoic acid <i>S</i>,<i>S</i>-dioxide hydrochloride
Mishnev, Anatoly; Zvirgzdins, Alvis; Actins, Andris; Delina, Mara; Acta Crystallographica Section E 68 (2012) o3136–; doi:10.1107/S1600536812042432

data_2236556
_publ_section_title
;
 7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin-11-yl)amino]heptanoic
 acid <i>S</i>,<i>S</i>-dioxide hydrochloride
;
_journal_coeditor_code           PV2586
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3136
_journal_paper_doi               10.1107/S1600536812042432
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H26 Cl N2 O4 S + , Cl -'
_chemical_formula_moiety         'C21 H26 Cl N2 O4 S, Cl'
_chemical_formula_sum            'C21 H26 Cl2 N2 O4 S'
_chemical_formula_weight         473.40
_chemical_name_common            'tianeptine hydrochloride'
_chemical_name_systematic
;
7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin-
11-yl)amino]heptanoic acid <i>S</i>,<i>S</i>-dioxide hydrochloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.4000(12)
_cell_angle_beta                 101.5380(10)
_cell_angle_gamma                105.0180(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5439(2)
_cell_length_b                   10.0910(2)
_cell_length_c                   13.1802(3)
_cell_measurement_reflns_used    6759
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      0.998
_cell_volume                     1139.04(4)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7552
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.6410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4015
_reflns_number_total             4985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2586.cif
_cod_data_source_block           global
_cod_database_code               2236556