7-Amino-1,2,3,4-tetrahydroquinazoline-2,4-dithione
Yang, Kai-Bin; Lin, Li-Rong; Huang, Rong-Bin; Zheng, Lan-Sun; Acta Crystallographica Section E 62 (2006) o1938–o1940; doi:10.1107/S1600536806013535

data_2209020
_publ_section_title
;
 7-Amino-1,2,3,4-tetrahydroquinazoline-2,4-dithione
;
_journal_coeditor_code           TK2029
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1938
_journal_page_last               o1940
_journal_paper_doi               10.1107/S1600536806013535
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H7 N3 S2'
_chemical_formula_moiety         'C8 H7 N3 S2'
_chemical_formula_sum            'C8 H7 N3 S2'
_chemical_formula_weight         209.29
_chemical_name_systematic
;
7-Amino-1,2,3,4-tetrahydroquinazoline-2,4-dithione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_reflns_used    3174
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     849.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
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_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX 2000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_number            4846
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.29
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_refine_ls_abs_structure_details '(Flack, 1983), 719 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(12)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.039
_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^)+(0.0542P)^2^+0.3576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1803
_reflns_number_total             1845
_reflns_threshold_expression     I>2\s(I)
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