3-Dimethylamino-1,1-dioxo-4,5,6,7-tetrahydro-1<i>H</i>-λ^6^-thia-2,3a,8a-triazacyclopenta[<i>a</i>]inden-8-one, a derivative of a new ring system
Liepa, Andris J.; Jahangiri, Saba; Fallon, Gary D.; Forsyth, Craig M.; Acta Crystallographica Section E 62 (2006) o3170–o3171; doi:10.1107/S1600536806024238

data_2210007
_publ_section_title
;3-Dimethylamino-1,1-dioxo-4,5,6,7-tetrahydro-1<i>H</i>-\l^6^-thia-2,3a,8a-triazacyclopenta[<i>a</i>]inden-8-one,
 a derivative of a new ring system
;
_journal_coeditor_code           TK2049
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3170
_journal_page_last               o3171
_journal_paper_doi               10.1107/S1600536806024238
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H14 N4 O3 S1'
_chemical_formula_moiety         'C10 H14 N4 O3 S1'
_chemical_formula_sum            'C10 H14 N4 O3 S'
_chemical_formula_weight         270.31
_chemical_name_systematic
3-Dimethylamino-1,1-dioxo-4,5,6,7-tetrahydro-1H-\l^6^-thia-2,3a,8a-triaza-cyclopenta[a]inden-8-one
_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
_cell_angle_beta                 98.1170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.63270(10)
_cell_length_b                   16.3610(3)
_cell_length_c                   8.48830(10)
_cell_measurement_reflns_used    17785
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.4
_cell_volume                     1186.87(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO
_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 0.979
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17785
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         3.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.039
_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^)+(0.0435P)^2^+0.299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2182
_reflns_number_total             2893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2049.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H14 N4 O3 S1'
_cod_database_code               2210007
_cod_database_fobs_code          2210007