<i>N</i>-(Pyrazin-2-yl)-1,8-naphthyridin-2-amine
Duan, Yan-Shan; Wang, Wen-Zhen; Wen, Yuh-Sheng; Zhu, Yu-Qin; Peng, Shie-Ming; Acta Crystallographica Section E 69 (2013) o349–; doi:10.1107/S160053681300319X

data_2237546
_publ_section_title
;
 <i>N</i>-(Pyrazin-2-yl)-1,8-naphthyridin-2-amine
;
_journal_coeditor_code           RK2390
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o349
_journal_paper_doi               10.1107/S160053681300319X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H9 N5'
_chemical_formula_moiety         'C12 H9 N5'
_chemical_formula_sum            'C12 H9 N5'
_chemical_formula_weight         223.24
_chemical_name_systematic
;
<i>N</i>-(Pyrazin-2-yl)-1,8-naphthyridin-2-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                105.096(2)
_cell_angle_beta                 98.086(2)
_cell_angle_gamma                101.854(2)
_cell_formula_units_Z            4
_cell_length_a                   7.8608(3)
_cell_length_b                   11.8200(5)
_cell_length_c                   11.9356(4)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.71
_cell_volume                     1025.53(7)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 2012)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16351
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0.0042(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2557
_reflns_number_total             3606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2390.cif
_cod_data_source_block           I
_cod_database_code               2237546
_cod_database_fobs_code          2237546