3-Amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole 1,1-dioxide
Arslan, N. Burcu; Ertürk, Aliye Gediz; Kazak, Canan; Bekdemir, Yunus; Acta Crystallographica Section E 67 (2011) o1736–; doi:10.1107/S1600536811021520

data_2230729
_publ_section_title
;
 3-Amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole
 1,1-dioxide
;
_journal_coeditor_code           IS2719
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1736
_journal_paper_doi               10.1107/S1600536811021520
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H14 N4 O2 S'
_chemical_formula_moiety         'C10 H14 N4 O2 S'
_chemical_formula_sum            'C10 H14 N4 O2 S'
_chemical_formula_weight         254.32
_chemical_name_systematic
;
3-Amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole 1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.325(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2587(8)
_cell_length_b                   9.8187(8)
_cell_length_c                   16.893(2)
_cell_measurement_reflns_used    24497
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.07
_cell_volume                     1180.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18500
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9549
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>X-RED32</i>; Stoe & Cie, 2002)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.4122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                2294
_reflns_number_total             2615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2719.cif
_cod_data_source_block           I
_cod_original_cell_volume        1180.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230729
_cod_database_fobs_code          2230729