2-{(<i>E</i>)-[(2<i>Z</i>)-(3-Chloro-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2,1-benzothiazin-4-ylidene)hydrazinylidene]methyl}phenol
Shafiq, Muhammad; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Acta Crystallographica Section E 68 (2012) o307–; doi:10.1107/S1600536811055978

data_2233364
_publ_section_title
;
 2-{(<i>E</i>)-[(2<i>Z</i>)-(3-Chloro-1-methyl-2,2-dioxo-3,4-dihydro-1<i>H</i>-2,1-benzothiazin-4-ylidene)hydrazinylidene]methyl}phenol
;
_journal_coeditor_code           BH2407
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o307
_journal_paper_doi               10.1107/S1600536811055978
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl N3 O3 S'
_chemical_formula_moiety         'C16 H14 Cl N3 O3 S'
_chemical_formula_sum            'C16 H14 Cl N3 O3 S'
_chemical_formula_weight         363.81
_chemical_name_systematic
;
2-{(<i>E</i>)-[(2<i>Z</i>)-(3-Chloro-1-methyl-2,2-dioxo-3,4-dihydro-
1<i>H</i>-2,1-benzothiazin-4-ylidene)hydrazinylidene]methyl}phenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.058(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0973(5)
_cell_length_b                   12.0957(7)
_cell_length_c                   18.7396(13)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.76
_cell_volume                     1599.75(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_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 0.997
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15526
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.9296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0726
_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^)+(0.0873P)^2^+1.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                2200
_reflns_number_total             3977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2407.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233364
_cod_database_fobs_code          2233364