<i>N</i>'-[(<i>E</i>)-1-(4-Bromophenyl)ethylidene]-4-hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carbohydrazide
Ahmad, Naveed; Zia-ur-Rehman, Muhammad; Siddiqui, Hamid Latif; Arshad, Muhammad Nadeem; Asiri, Abdullah M.; Acta Crystallographica Section E 67 (2011) o2613–; doi:10.1107/S1600536811035641

data_2231820
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-1-(4-Bromophenyl)ethylidene]-4-hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carbohydrazide
;
_journal_coeditor_code           BT5633
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2613
_journal_paper_doi               10.1107/S1600536811035641
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H16 Br N3 O4 S'
_chemical_formula_moiety         'C18 H16 Br N3 O4 S'
_chemical_formula_sum            'C18 H16 Br N3 O4 S'
_chemical_formula_weight         450.31
_chemical_name_systematic
<i>N</i>'-[(<i>E</i>)-1-(4-Bromophenyl)ethylidene]-4-hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carbohydrazide
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.692(2)
_cell_length_b                   16.562(2)
_cell_length_c                   7.5254(10)
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.85
_cell_volume                     1770.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART  (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and X-SEED (Barbour, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Siemens SMART diffractometer equipped with a Bruker KappaCCD APEXII'
_diffrn_measurement_method       '\f and \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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21408
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.3833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+1.0430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                3600
_reflns_number_total             4490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5633.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231820
_cod_database_fobs_code          2231820