Crystal structure of 2-(4-methylphenyl)-4H-1,3-benzothiazine
Sandhya, N. C.; Chandra,; Suresha, G. P.; Lokanath, N. K.; Mahendra, M.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o74–; doi:10.1107/S205698901402725X

data_2019956
_publ_section_title
;
 Crystal structure of 2-(4-methylphenyl)-4H-1,3-benzothiazine
;
_journal_coeditor_code           IS5385
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o74
_journal_paper_doi               10.1107/S205698901402725X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H13 N S'
_chemical_formula_moiety         'C15 H13 N S'
_chemical_formula_sum            'C15 H13 N S'
_chemical_formula_weight         239.33
_chemical_name_common
;
2-(<i>p</i>-tolyl)-4<i>H</i>-benzo[<i>e</i>][1,3]thiazine
;
_chemical_name_systematic
;
2-(4-Methylphenyl)-4<i>H</i>-1,3-benzothiazine
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 110.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1241(9)
_cell_length_b                   6.0111(4)
_cell_length_c                   14.3212(9)
_cell_measurement_reflns_used    1988
_cell_measurement_temperature    293
_cell_measurement_theta_max      64.55
_cell_measurement_theta_min      3.11
_cell_volume                     1221.36(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.7
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10379
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.55
_diffrn_reflns_theta_max         64.55
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.0063(7)
_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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0608P)^2^+0.3174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1890
_reflns_number_total             1988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5385sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019956
_cod_database_fobs_code          2019956