4-Benzyl-2-(4-chlorobenzylidene)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Ellouz, Mohamed; Sebbar, Nada Kheira; Essassi, El Mokhtar; Ouzidan, Younes; Mague, Joel T.; Zouihri, Hafid; IUCrData 1 (2016) x160764–; doi:10.1107/S2414314616007641

data_1543318
_publ_section_title
;
 4-Benzyl-2-(4-chlorobenzylidene)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
;
_journal_coeditor_code           TK4010
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160764
_journal_paper_doi               10.1107/S2414314616007641
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C22 H16 Cl N O S'
_chemical_formula_moiety         'C22 H16 Cl N O S'
_chemical_formula_sum            'C22 H16 Cl N O S'
_chemical_formula_weight         377.87
_chemical_name_systematic
(2<i>Z</i>)-4-Benzyl-[(4-chlorophenyl)methylidene]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.2390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8931(11)
_cell_length_b                   6.5358(6)
_cell_length_c                   22.817(2)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1025
_cell_measurement_theta_min      3.1016
_cell_volume                     1770.8(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32976
_diffrn_reflns_theta_full        29.100
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.0974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                3718
_reflns_number_total             4771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4010sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1770.7(3)
_cod_database_code               1543318
_cod_database_fobs_code          1543318
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.957
_shelx_hkl_checksum              11531
_shelx_res_checksum              8970