(2,3-Dimethyl-7,7-dioxo-7<i>H</i>-4-oxa-7λ^6^-thia-1,6,7a-triazainden-5-yl)diethyamine
Liepa, Andris J.; Jahangiri, Saba; Fallon, Gary D.; Forsyth, Craig M.; Acta Crystallographica Section E 63 (2007) o887–o888; doi:10.1107/S1600536807002814

data_2212077
_publ_section_title
(2,3-Dimethyl-7,7-dioxo-7<i>H</i>-4-oxa-7\l^6^-thia-1,6,7a-triazainden-5-yl)diethyamine
_journal_coeditor_code           BX2052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o887
_journal_page_last               o888
_journal_paper_doi               10.1107/S1600536807002814
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H16 N4 O3 S'
_chemical_formula_moiety         'C10 H16 N4 O3 S'
_chemical_formula_sum            'C10 H16 N4 O3 S'
_chemical_formula_weight         272.33
_chemical_name_systematic
;
(2,3-Dimethyl-7,7-dioxo-7H-4-oxa-7\l^6^-thia-1,6,7a-triazainden-5-
yl)dimethyamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 128.7100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2639(2)
_cell_length_b                   8.67920(10)
_cell_length_c                   16.0670(2)
_cell_measurement_reflns_used    14079
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.4
_cell_volume                     2531.46(6)
_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_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f? \w?'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13225
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+2.3884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                2598
_reflns_number_total             3127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2052.cif
_cod_data_source_block           III
_cod_original_cell_volume        2531.45(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2212077
_cod_database_fobs_code          2212077