(2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
Sebbar, Nada Kheira; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 70 (2014) o614–; doi:10.1107/S1600536814009179

data_2239489
_publ_section_title
;
 (2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
;
_journal_coeditor_code           TK5310
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o614
_journal_paper_doi               10.1107/S1600536814009179
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H13 N O S'
_chemical_formula_moiety         'C18 H13 N O S'
_chemical_formula_sum            'C18 H13 N O S'
_chemical_formula_weight         291.35
_chemical_melting_point          404
_chemical_name_systematic
(2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.0254(13)
_cell_length_b                   7.7388(12)
_cell_length_c                   42.488(7)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.45
_cell_volume                     2967.6(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            14350
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.8991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2227
_reflns_number_total             3248
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5310sup1.cif
_cod_data_source_block           I
_cod_database_code               2239489
_cod_database_fobs_code          2239489