1-[(1,3-Dithiolan-2-yl)methyl]-8-nitro-6-propyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>c</i>]pyrimidine
Li, Dongmei; Tian, Zhongzhen; Dong, Haijun; Wang, Gaolei; Acta Crystallographica Section E 66 (2010) o2416–; doi:10.1107/S1600536810033829

data_2227508
_publ_section_title
;
 1-[(1,3-Dithiolan-2-yl)methyl]-8-nitro-6-propyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>c</i>]pyrimidine
;
_journal_coeditor_code           HB5612
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2416
_journal_paper_doi               10.1107/S1600536810033829
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H22 N4 O2 S2'
_chemical_formula_moiety         'C13 H22 N4 O2 S2'
_chemical_formula_sum            'C13 H22 N4 O2 S2'
_chemical_formula_weight         330.47
_chemical_name_systematic
;
1-[(1,3-Dithiolan-2-yl)methyl]-8-nitro-6-propyl-1,2,3,5,6,7-
hexahydroimidazo[1,2-<i>c</i>]pyrimidine
;
_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                 115.465(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9680(3)
_cell_length_b                   13.6304(3)
_cell_length_c                   10.8866(3)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8656
_cell_measurement_theta_min      3.3416
_cell_volume                     1603.38(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13404
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.91669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2486
_reflns_number_total             3256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5612.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227508
_cod_database_fobs_code          2227508