6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
Pan, Dong-Feng; Chen, Xiao-Bao; Gao, Hai-Tao; Feng, Chun; Chen, Ping; Acta Crystallographica Section E 67 (2011) o3326–; doi:10.1107/S1600536811047568

data_2232596
_publ_section_title
;
 6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
;
_journal_coeditor_code           BT5710
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3326
_journal_paper_doi               10.1107/S1600536811047568
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H14 Cl N7'
_chemical_formula_moiety         'C17 H14 Cl N7'
_chemical_formula_sum            'C17 H14 Cl N7'
_chemical_formula_weight         351.80
_chemical_name_systematic
;
6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.1410(10)
_cell_angle_beta                 88.8960(10)
_cell_angle_gamma                75.1840(10)
_cell_formula_units_Z            4
_cell_length_a                   6.1090(7)
_cell_length_b                   8.9537(11)
_cell_length_c                   31.292(4)
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.40
_cell_volume                     1642.8(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12520
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0474P)^2^+0.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4578
_reflns_number_total             6071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5710.cif
_cod_data_source_block           I
_cod_database_code               2232596
_cod_database_fobs_code          2232596