Methyl 2-(3,5-dichlorophenyl)-5-dimethylamino-3-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1λ^6^,2,4,6-thiatriazine-3-carboxylate
Duggan, Peter J.; Fallon, Gary D.; Liepa, Andris J.; Acta Crystallographica Section E 61 (2005) o2694–o2695; doi:10.1107/S1600536805022713

data_2206558
_publ_section_title
;Methyl
 2-(3,5-dichlorophenyl)-5-dimethylamino-3-methyl-1,1-dioxo-1,2,3,4-tetrahydro-1\l^6^,2,4,6-thiatriazine-3-carboxylate
;
_journal_coeditor_code           SU6207
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2694
_journal_page_last               o2695
_journal_paper_doi               10.1107/S1600536805022713
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H16 Cl2 N4 O4 S1'
_chemical_formula_moiety         'C13 H16 Cl2 N4 O4 S1'
_chemical_formula_sum            'C13 H16 Cl2 N4 O4 S'
_chemical_formula_weight         395.26
_chemical_name_systematic
;
Methyl
2-(3,5-dichlorophenyl)-5-dimethylamino-3-methyl-1,1-dioxo-1,2,3,4-tetrahydro-
1\l^6^-1,2,4,6-thiatriazine-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.3584(8)
_cell_angle_beta                 88.7526(9)
_cell_angle_gamma                79.765(2)
_cell_formula_units_Z            2
_cell_length_a                   6.42260(10)
_cell_length_b                   9.7869(2)
_cell_length_c                   13.9309(4)
_cell_measurement_reflns_used    14533
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.5
_cell_volume                     851.93(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices, \w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14510
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0504P)^2^+1.1152P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3598
_reflns_number_total             4122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6207.cif
_cod_data_source_block           III
_cod_original_formula_sum        'C13 H16 Cl2 N4 O4 S1'
_cod_database_code               2206558
_cod_database_fobs_code          2206558