3-Amino-4<i>H</i>-pyrido[2,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide
Dupont, Léon; De Tullio, Pascal; Boverie, Stéphane; Pirotte, Bernard; Acta Crystallographica Section E 57 (2001) o602–o603; doi:10.1107/S1600536801009904

data_2200413
_publ_section_title
;
 3-Amino-4<i>H</i>-pyrido[2,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o602
_journal_page_last               o603
_journal_paper_doi               10.1107/S1600536801009904
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C6 H6 N4 O2 S'
_chemical_formula_moiety         'C6 H6 N4 O2 S'
_chemical_formula_sum            'C6 H6 N4 O2 S'
_chemical_formula_weight         198.21
_chemical_name_systematic
;
3-amino-4H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-dioxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7545(6)
_cell_length_b                   12.0427(9)
_cell_length_c                   13.5242(18)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.7
_cell_measurement_theta_min      24.7
_cell_volume                     1588.7(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Stoe-Siemens AED four-circle'
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1077
_diffrn_reflns_theta_full        57.41
_diffrn_reflns_theta_max         57.41
_diffrn_reflns_theta_min         6.55
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.431
_exptl_absorpt_correction_T_max  .7040
_exptl_absorpt_correction_T_min  .3884
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .11
_refine_diff_density_max         .257
_refine_diff_density_min         -.234
_refine_ls_extinction_coef       .0043(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .956
_refine_ls_R_factor_all          .0459
_refine_ls_R_factor_gt           .0316
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.7861P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0895
_reflns_number_gt                829
_reflns_number_total             1077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6076.cif
_cod_data_source_block           I
_cod_database_code               2200413
_cod_database_fobs_code          2200413