3-Benzamido-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide
Dupont, L.; De Tullio, P.; Pirotte, B.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 1903–1905; doi:10.1107/S0108270195002459

data_2003946
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 Li\`ege (Belgium)
;
_publ_section_title
;
 3-Benzamido-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine
 1,1-Dioxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1903
_journal_page_last               1905
_journal_paper_doi               10.1107/S0108270195002459
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H10 N4 O3 S'
_chemical_formula_weight         302.31
_chemical_name_systematic
;
 3-Benzamido-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-Dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5563(3)
_cell_length_b                   13.8791(8)
_cell_length_c                   10.9290(8)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      19.16
_cell_volume                     1347.30(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w-scan
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1947
_diffrn_reflns_theta_max         57.47
_diffrn_reflns_theta_min         5.27
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.6362
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   'semi-empirical, \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.278
_refine_ls_extinction_coef       0.0087(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment
;
H atoms were constrained (included as riding atoms) except the 4H- atom
which was kept fixed
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0483P)^2^ + 0.4485P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0874
_refine_ls_wR_factor_obs         0.0850
_reflns_number_observed          1561
_reflns_number_total             1842
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1176.cif
_cod_data_source_block           c13h10-9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003946