7-(Piperidin-1-yl)-2-propyl-4-oxa-5-thia-1,6,7a-triazaindene 5,5-dioxide, a derivative of a new ring system
Liepa, Andris J.; Jahangiri, Saba; Fallon, Gary D.; Forsyth, Craig M.; Warden, Andrew C.; Acta Crystallographica Section E 62 (2006) o4470–o4472; doi:10.1107/S1600536806033757

data_2210799
_publ_section_title
;
 7-(Piperidin-1-yl)-2-propyl-4-oxa-5-thia-1,6,7a-triazaindene
 5,5-dioxide, a derivative of a new ring system
;
_journal_coeditor_code           TK2075
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4470
_journal_page_last               o4472
_journal_paper_doi               10.1107/S1600536806033757
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H18 N4 O3 S'
_chemical_formula_moiety         'C12 H18 N4 O3 S'
_chemical_formula_sum            'C12 H18 N4 O3 S'
_chemical_formula_weight         298.36
_chemical_name_systematic
;
7-(Piperidin-1-yl)-2-propyl-4-oxa-5-thia-1,6,7a-triazaindene 5,5-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.8200(10)
_cell_angle_beta                 69.5710(10)
_cell_angle_gamma                68.1840(10)
_cell_formula_units_Z            4
_cell_length_a                   9.68340(10)
_cell_length_b                   11.9792(2)
_cell_length_c                   13.5579(2)
_cell_measurement_reflns_used    18009
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.6
_cell_volume                     1368.22(4)
_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 0.997
_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'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18184
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.042
_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^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                4307
_reflns_number_total             6665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2075.cif
_cod_data_source_block           III
_cod_database_code               2210799
_cod_database_fobs_code          2210799