3-Methyl-4<i>H</i>-pyrido[4,3-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide Monohydrate
Dupont, L.; de Tullio, P.; Pirotte, B.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 946–948; doi:10.1107/S0108270194013235

data_2003485
_publ_section_title
;
 3-Methyl-4<i>H</i>-pyrido[4,3-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide
 Monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              946
_journal_page_last               948
_journal_paper_doi               10.1107/S0108270194013235
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
Laboratory of Medicinal Chemistry, Li\`ege
;
_chemical_formula_moiety         'C7 H7 N3 O2 S, H2 O'
_chemical_formula_sum            'C7 H9 N3 O3 S'
_chemical_formula_weight         215.23
_chemical_name_systematic
;
 3-Methyl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-Dioxide Monohydrate
;
_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                 98.731(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3055(6)
_cell_length_b                   8.4118(6)
_cell_length_c                   12.3965(7)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.15
_cell_measurement_theta_min      18.72
_cell_volume                     959.10(11)
_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, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED four-circle'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1202
_diffrn_reflns_theta_max         55.01
_diffrn_reflns_theta_min         5.56
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  0.4475
_exptl_absorpt_correction_T_min  0.3486
_exptl_absorpt_correction_type   'semi-empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.086(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_obs          0.0375
_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^) + (0.0618P)^2^ + 0.4223P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1020
_refine_ls_wR_factor_obs         0.1012
_reflns_number_observed          1119
_reflns_number_total             1202
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            mu1153.cif
_cod_data_source_block           c7h7n3-2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H9 N3 O3 S1'
_cod_database_code               2003485
_cod_database_fobs_code          2003485