4-Methoxy-<i>N</i>-[6-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]benzenesulfonamide
Navarrete-Vázquez, Gabriel; Moreno-Diaz, Hermenegilda; Villalobos-Molina, Rafael; Estrada-Soto, Samuel; Tlahuext, Hugo; Acta Crystallographica Section E 64 (2008) o227–o227; doi:10.1107/S1600536807065312

data_2216878
_publ_section_title
4-Methoxy-<i>N</i>-[6-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]benzenesulfonamide
_journal_coeditor_code           AT2516
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o227
_journal_page_last               o227
_journal_paper_doi               10.1107/S1600536807065312
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C15 H14 N2 O3 S2'
_chemical_formula_moiety         'C15 H14 N2 O3 S2'
_chemical_formula_sum            'C15 H14 N2 O3 S2'
_chemical_formula_weight         334.40
_chemical_melting_point          534.4
_chemical_name_systematic
4-Methoxy-N-[6-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]benzenesulfonamide
_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                 99.973(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0173(15)
_cell_length_b                   16.211(2)
_cell_length_c                   7.7377(10)
_cell_measurement_reflns_used    2617
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.72
_cell_volume                     1484.6(3)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics    'SHELXTL  (Bruker, 2000)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12102
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0504P)^2^+0.9002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                2440
_reflns_number_total             2617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2516.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216878
_cod_database_fobs_code          2216878