(<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Sebbar, Nada Kheira; Ellouz, Mohamed; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.; IUCrData 2 (2017) x170889–; doi:10.1107/S2414314617008896

data_1546715
_publ_section_title
;
 (<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
;
_journal_coeditor_code           SJ4119
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x170889
_journal_paper_doi               10.1107/S2414314617008896
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C18 H12 Cl N O S'
_chemical_formula_moiety         'C18 H12 Cl N O S'
_chemical_formula_sum            'C18 H12 Cl N O S'
_chemical_formula_weight         325.80
_chemical_name_systematic
(<i>Z</i>)-2-(2-Chlorobenzylidene)-4-(prop-2-ynyl)-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 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
_cell_angle_alpha                90
_cell_angle_beta                 99.765(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3937(8)
_cell_length_b                   8.9106(4)
_cell_length_c                   13.3940(7)
_cell_measurement_reflns_used    3922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1700
_cell_measurement_theta_min      3.3530
_cell_volume                     1575.36(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10186
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.733
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0723P)^2^+0.4736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2559
_reflns_number_total             3031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4119sup1.cif
_cod_data_source_block           I
_cod_database_code               1546715
_cod_database_fobs_code          1546715
_shelx_hkl_checksum              55615
_shelx_res_checksum              18066
_shelxl_version_number           2014/6