(2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
Sebbar, Nada Kheira; Ellouz, Mohamed; Boulhaoua, Mohammed; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161823–; doi:10.1107/S241431461601823X

data_1544626
_publ_section_title
;
 (2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
;
_journal_coeditor_code           TK4023
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161823
_journal_paper_doi               10.1107/S241431461601823X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C25 H20 N4 O S'
_chemical_formula_moiety         'C25 H20 N4 O S'
_chemical_formula_sum            'C25 H20 N4 O S'
_chemical_formula_weight         424.51
_chemical_name_systematic
(2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.2340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8833(8)
_cell_length_b                   5.7007(2)
_cell_length_c                   16.8054(6)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.3115
_cell_measurement_theta_min      3.6476
_cell_volume                     2063.12(13)
_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
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008<i>b</i>)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23953
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.397
_diffrn_reflns_theta_min         4.106
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+2.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                6233
_reflns_number_total             7028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1544626
_cod_database_fobs_code          1544626
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.925
_shelx_hkl_checksum              43185
_shelx_res_checksum              64849