(<i>R</i>/<i>S</i>)-3-(3-Methyl-2-butylamino)-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide monohydrate
Dupont, Léon; De Tullio, Pascal; Tinant, Bernard; Pirotte, Bernard; Acta Crystallographica Section E 57 (2001) o1050–o1051; doi:10.1107/S1600536801016622

data_2200718
_publ_section_title
;(<i>R</i>/<i>S</i>)-3-(3-Methyl-2-butylamino)-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine
 1,1-dioxide monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1050
_journal_page_last               o1051
_journal_paper_doi               10.1107/S1600536801016622
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C11 H16 N4 O2 S1, H2 O1'
_chemical_formula_moiety         'C11 H16 N4 O2 S1, H2 O1'
_chemical_formula_sum            'C11 H18 N4 O3 S'
_chemical_formula_weight         286.35
_chemical_name_systematic
;
(R/S)-3-(3-Methyl-2-butylamino)-4H-pyrido[4,3-e]-1,2,4-thiadiazine
1,1-dioxide hydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.198(5)
_cell_length_b                   26.198(5)
_cell_length_c                   11.024(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.7
_cell_measurement_theta_min      20.7
_cell_volume                     6552(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987)'
_computing_molecular_graphics    'ORTEP-III (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 .998
_diffrn_measured_fraction_theta_max .998
_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  .0486
_diffrn_reflns_av_sigmaI/netI    .0409
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6653
_diffrn_reflns_theta_full        60.03
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  .493
_exptl_absorpt_correction_T_min  .351
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          .57
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .34
_refine_diff_density_max         .443
_refine_diff_density_min         -.272
_refine_ls_extinction_coef       .00026(11)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          .1055
_refine_ls_R_factor_gt           .0774
_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^)+(0.1779P)^2^+0.4536P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2508
_reflns_number_gt                1429
_reflns_number_total             2166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6078.cif
_cod_data_source_block           I
_cod_original_cell_volume        6552(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2200718
_cod_database_fobs_code          2200718