1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>-2λ^6^,1-benzothiazine-2,2-dione
Shafiq, Muhammad; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Mahmood, Tariq; Ashfaq, Muhammad; Ahmad, Saeed; Acta Crystallographica Section E 68 (2012) o2100–; doi:10.1107/S1600536812025743

data_2235519
_publ_section_title
;
 1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>-2\l^6^,1-benzothiazine-2,2-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2100
_journal_paper_doi               10.1107/S1600536812025743
_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_common
;
1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>-
2\l^6^,1-benzothiazine-2,2-dione
;
_chemical_name_systematic
;
1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1<i>H</i>-
2\l^6^,1-benzothiazine-2,2-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   6.6678(2)
_cell_length_b                   12.0783(6)
_cell_length_c                   20.0529(8)
_cell_measurement_reflns_used    2415
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.11
_cell_measurement_theta_min      2.64
_cell_volume                     1614.97(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9111
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.267
_refine_ls_abs_structure_details 'Flack (1983), 1577 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2819
_reflns_number_total             3830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5153.cif
_cod_data_source_block           I
_cod_database_code               2235519
_cod_database_fobs_code          2235519