7-Chloro-5-(chloromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
Xu, Jingli; Liu, Hang; Li, Guixia; Qi, Chuanmin; Acta Crystallographica Section E 68 (2012) o1161–; doi:10.1107/S160053681201166X

data_2234270
_publ_section_title
;
 7-Chloro-5-(chloromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
;
_journal_coeditor_code           IM2361
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1161
_journal_paper_doi               10.1107/S160053681201166X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C8 H4 Cl2 N4'
_chemical_formula_moiety         'C8 H4 Cl2 N4'
_chemical_formula_sum            'C8 H4 Cl2 N4'
_chemical_formula_weight         227.05
_chemical_name_systematic
;
7-Chloro-5-(chloromethyl)pyrazolo[1,5-<i>a</i>]pyrimidine-3-carbonitrile
;
_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                 95.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9817(4)
_cell_length_b                   18.4025(15)
_cell_length_c                   10.1526(9)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      3.89
_cell_volume                     925.78(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      301(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5429
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0500P)^2^+0.3703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                1749
_reflns_number_total             2111
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2361.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234270
_cod_database_fobs_code          2234270