(4-Oxo-3,4-dihydroquinazolin-3-yl)methyl pyrrolidine-1-carbodithioate
Li-li Jiang; Acta Crystallographica Section E 63 (2007) o1985–o1986; doi:10.1107/S1600536807011099

data_2212928
_publ_section_title
;
 (4-Oxo-3,4-dihydroquinazolin-3-yl)methyl pyrrolidine-1-carbodithioate
;
_journal_coeditor_code           HK2213
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1985
_journal_page_last               o1986
_journal_paper_doi               10.1107/S1600536807011099
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H15 N3 O S2'
_chemical_formula_moiety         'C14 H15 N3 O S2'
_chemical_formula_sum            'C14 H15 N3 O S2'
_chemical_formula_weight         305.41
_chemical_name_systematic
;
(4-Oxo-3,4-dihydroquinazolin-3-yl)methyl pyrrolidine-1-carbodithioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.185(2)
_cell_angle_beta                 86.088(2)
_cell_angle_gamma                88.898(2)
_cell_formula_units_Z            2
_cell_length_a                   4.6686(5)
_cell_length_b                   12.4808(14)
_cell_length_c                   13.4147(15)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.89
_cell_volume                     713.40(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6711
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0667P)^2^+0.0593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2588
_reflns_number_total             3062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2213.cif
_cod_data_source_block           I
_cod_database_code               2212928
_cod_database_fobs_code          2212928