4-Imino-2,7-dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-1-benzothieno[2,3-<i>d</i>]pyrimidin-3-amine
Kalashetti, Mallikarjun B.; Fathima, Nikhath; Khan, Ashraf Y.; Begum, Noor Shahina; Khazi, I. M.; Acta Crystallographica Section E 68 (2012) o2468–; doi:10.1107/S1600536812031893

data_2235950
_publ_section_title
;
 4-Imino-2,7-dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-1-benzothieno[2,3-<i>d</i>]pyrimidin-3-amine
;
_journal_coeditor_code           PV2567
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2468
_journal_paper_doi               10.1107/S1600536812031893
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H16 N4 S'
_chemical_formula_moiety         'C12 H16 N4 S'
_chemical_formula_sum            'C12 H16 N4 S'
_chemical_formula_weight         248.35
_chemical_name_systematic
;
4-Imino-2,7-dimethyl-5,6,7,8-tetrahydro-4<i>H</i>-
1-benzothieno[2,3-<i>d</i>]pyrimidin-3-amine
;
_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                97.221(4)
_cell_angle_beta                 102.820(4)
_cell_angle_gamma                112.482(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7514(5)
_cell_length_b                   8.7139(6)
_cell_length_c                   11.8309(9)
_cell_measurement_reflns_used    2641
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.82
_cell_volume                     609.73(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 CCD detector'
_diffrn_measurement_method       '\w scans'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11883
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0684P)^2^+0.0963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                2378
_reflns_number_total             2641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2567.cif
_cod_data_source_block           I
_cod_database_code               2235950
_cod_database_fobs_code          2235950