3-Methyl-4<i>H</i>-pyrido[3,2-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide
Dupont, L.; Pirotte, B.; de Tullio, P.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 944–946; doi:10.1107/S0108270194013569

data_2003504
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 LIEGE (Belgium)
;
_publ_section_title
;
 3-Methyl-4<i>H</i>-pyrido[3,2-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              944
_journal_page_last               946
_journal_paper_doi               10.1107/S0108270194013569
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Lab. of Medicinal Chemistry, Li\`ege'
_chemical_formula_sum            'C7 H7 N3 O2 S'
_chemical_formula_weight         197.22
_chemical_name_systematic
;
 3-methyl-4H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 143.279(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.709(3)
_cell_length_b                   7.7770(14)
_cell_length_c                   17.276(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.45
_cell_measurement_theta_min      11.43
_cell_volume                     1663.6(5)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1049
_diffrn_reflns_theta_max         54.99
_diffrn_reflns_theta_min         5.13
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.237
_exptl_absorpt_correction_T_max  0.5141
_exptl_absorpt_correction_T_min  0.3892
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details 'Flack (1983), h = 0.09(2)'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]'
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment
;H-atoms included as riding atoms at calculated positions, H atoms were
constrained
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.107
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_obs          0.0268
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0461P)^2^+1.2809P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0693
_refine_ls_wR_factor_obs         0.0691
_reflns_number_observed          1032
_reflns_number_total             1049
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1150.cif
_cod_data_source_block           c7h7n3o2s
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2003504