(4<i>Z</i>)-1-Methyl-4-[(2<i>E</i>)-2-(4-methylbenzylidene)hydrazin-1-ylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione
Shafiq, Muhammad; Harrison, William T. A.; Khan, Islam Ullah; Ejaz; Acta Crystallographica Section E 68 (2012) o2971–; doi:10.1107/S1600536812039529

data_2236760
_publ_section_title
;
 (4<i>Z</i>)-1-Methyl-4-[(2<i>E</i>)-2-(4-methylbenzylidene)hydrazin-1-ylidene]-3,4-dihydro-1<i>H</i>-2\l^6^,1-benzothiazine-2,2-dione
;
_journal_coeditor_code           ZJ2094
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2971
_journal_paper_doi               10.1107/S1600536812039529
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H17 N3 O2 S'
_chemical_formula_moiety         'C17 H17 N3 O2 S'
_chemical_formula_sum            'C17 H17 N3 O2 S'
_chemical_formula_weight         327.40
_chemical_name_systematic
;
(4<i>Z</i>)-1-Methyl-4-[(2<i>E</i>)-2-(4-methylbenzylidene)hydrazin-1-
ylidene]-3,4-dihydro-1<i>H</i>-2\l^6^,1-benzothiazine-2,2-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.114(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8990(10)
_cell_length_b                   25.061(3)
_cell_length_c                   8.1743(11)
_cell_measurement_reflns_used    3678
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.75
_cell_volume                     1587.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13483
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.459
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.1197
_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^)+(0.0894P)^2^+15.6763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3241
_refine_ls_wR_factor_ref         0.3466
_reflns_number_gt                1897
_reflns_number_total             2877
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zj2094.cif
_cod_data_source_block           I
_cod_original_cell_volume        1587.8(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236760
_cod_database_fobs_code          2236760