3-(6-Chloropyridin-3-ylmethyl)-6-propyl-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
Xiao-Bao Chen; De-Qing Shi; Acta Crystallographica Section E 62 (2006) o4780–o4782; doi:10.1107/S1600536806039171

data_2210856
_publ_section_title
3-(6-Chloropyridin-3-ylmethyl)-6-propyl-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
_journal_coeditor_code           AT2121
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4780
_journal_page_last               o4782
_journal_paper_doi               10.1107/S1600536806039171
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H14 Cl N7'
_chemical_formula_moiety         'C13 H14 Cl N7'
_chemical_formula_sum            'C13 H14 Cl N7'
_chemical_formula_weight         303.76
_chemical_name_systematic
;
3-(6-Chloropyridin-3-ylmethyl)-6-propyl-6,7-dihydro-3<i>H</i>-1,2,3-
triazolo[4,5-<i>d</i>]pyrimidin-7-imine
;
_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                91.008(2)
_cell_angle_beta                 99.321(2)
_cell_angle_gamma                96.281(2)
_cell_formula_units_Z            4
_cell_length_a                   7.1644(9)
_cell_length_b                   13.1572(16)
_cell_length_c                   15.6765(19)
_cell_measurement_reflns_used    3445
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.63
_cell_volume                     1448.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8283
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0964P)^2^+0.678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                3970
_reflns_number_total             5029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2121.cif
_cod_data_source_block           I
_cod_database_code               2210856
_cod_database_fobs_code          2210856