<i>N</i>-Benzylthieno[3,2-<i>d</i>]pyrimidin-4-amine
Štarha, Pavel; Trávníček, Zdeněk; Acta Crystallographica Section E 69 (2013) o698–; doi:10.1107/S1600536813009537

data_2238055
_publ_section_title
;
 <i>N</i>-Benzylthieno[3,2-<i>d</i>]pyrimidin-4-amine
;
_journal_coeditor_code           TK5215
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o698
_journal_paper_doi               10.1107/S1600536813009537
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H11 N3 S'
_chemical_formula_moiety         'C13 H11 N3 S'
_chemical_formula_sum            'C13 H11 N3 S'
_chemical_formula_weight         241.31
_chemical_name_systematic
;
<i>N</i>-Benzylthieno[3,2-<i>d</i>]pyrimidin-4-amine
;
_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                 94.3231(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3430(4)
_cell_length_b                   9.46296(16)
_cell_length_c                   12.8221(2)
_cell_measurement_reflns_used    15514
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      3.00
_cell_volume                     2340.31(7)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2012)
;
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2011)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_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            19406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.9047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0476P)^2^+0.4186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3528
_reflns_number_total             4109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5215.cif
_cod_data_source_block           I
_cod_original_cell_volume        2340.30(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238055
_cod_database_fobs_code          2238055