7-Chloro-2-methyl-3-methylamino-2<i>H</i>-1,2,4-benzothiadiazine 1,1-dioxide
Dupont, Léon; Somers, Fabian; Boverie, Stéphane; Pirotte, Bernard; Tinant, Bernard; de Tullio, Pascal; Acta Crystallographica Section E 57 (2001) o652–o654; doi:10.1107/S1600536801010248

data_2200571
_publ_section_title
;
 7-Chloro-2-methyl-3-methylamino-2<i>H</i>-1,2,4-benzothiadiazine
 1,1-dioxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o652
_journal_page_last               o654
_journal_paper_doi               10.1107/S1600536801010248
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H10 Cl N3 O2 S'
_chemical_formula_moiety         'C9 H10 Cl N3 O2 S'
_chemical_formula_sum            'C9 H10 Cl N3 O2 S'
_chemical_formula_weight         259.71
_chemical_name_systematic
;
7-chloro-2-methyl-3-methylamino-2H-1,2,4-benzothiadiazine
1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.070(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.0960(10)
_cell_length_b                   26.316(2)
_cell_length_c                   16.927(2)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.6
_cell_volume                     4497.3(8)
_computing_cell_refinement       'marHKL software'
_computing_data_collection       'MAR software'
_computing_data_reduction        'marHKL software'
_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_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full .929
_diffrn_measured_fraction_theta_max .929
_diffrn_measurement_device_type  'MAR345 image-plate'
_diffrn_measurement_method       '119 images, 130 mm, \D\F 3\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .0416
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38152
_diffrn_reflns_theta_full        23.3
_diffrn_reflns_theta_max         23.3
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .51
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .25
_refine_diff_density_min         -.27
_refine_ls_extinction_coef       .0065(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.5031P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .106
_reflns_number_gt                4970
_reflns_number_total             6008
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2200571
_cod_database_fobs_code          2200571