<i>N</i>-<i>p</i>-Tolyl-1,3-selenazolo[5,4-<i>b</i>]pyridin-2-amine
Wu, Zhaojun; Li, Yiqun; Zhou, Hua; Zhou, Meiyun; Acta Crystallographica Section E 69 (2013) o1497–; doi:10.1107/S1600536813023659

data_2238694
_publ_section_title
;
 <i>N</i>-<i>p</i>-Tolyl-1,3-selenazolo[5,4-<i>b</i>]pyridin-2-amine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1497
_journal_paper_doi               10.1107/S1600536813023659
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H11 N3 Se'
_chemical_formula_moiety         'C13 H11 N3 Se'
_chemical_formula_sum            'C13 H11 N3 Se'
_chemical_formula_weight         288.21
_chemical_name_systematic
;
<i>N</i>-<i>p</i>-Tolyl-1,3-selenazolo[5,4-<i>b</i>]pyridin-2-amine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.138(2)
_cell_length_b                   10.0323(19)
_cell_length_c                   17.838(3)
_cell_measurement_reflns_used    7867
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      61.87
_cell_measurement_theta_min      1.27
_cell_volume                     2351.1(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'publCIF (Westrip, 2010) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3 Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5248
_diffrn_reflns_theta_full        63.60
_diffrn_reflns_theta_max         63.60
_diffrn_reflns_theta_min         6.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.3691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.466
_refine_diff_density_min         -2.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0939
_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^)+(0.0796P)^2^+53.5115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2853
_refine_ls_wR_factor_ref         0.3141
_reflns_number_gt                1423
_reflns_number_total             1863
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            zs2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        2351.2(7)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_database_code               2238694