<i>N</i>-(2-Chloropyrimidin-4-yl)-<i>N</i>,2-dimethyl-2<i>H</i>-indazol-6-amine
Qi, Hao-Fei; Liu, Bing-Ni; Liu, Mo; Liu, Deng-Ke; Acta Crystallographica Section E 66 (2010) o2955–; doi:10.1107/S1600536810042753

data_2227365
_publ_section_title
;
 <i>N</i>-(2-Chloropyrimidin-4-yl)-<i>N</i>,2-dimethyl-2<i>H</i>-indazol-6-amine
;
_journal_coeditor_code           CV2775
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2955
_journal_paper_doi               10.1107/S1600536810042753
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H12 Cl N5'
_chemical_formula_moiety         'C13 H12 Cl N5'
_chemical_formula_sum            'C13 H12 Cl N5'
_chemical_formula_weight         273.73
_chemical_name_systematic
;
<i>N</i>-(2-Chloropyrimidin-4-yl)-<i>N</i>,2-dimethyl-2<i>H</i>-indazol-6-amine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.432(4)
_cell_length_b                   9.836(2)
_cell_length_c                   12.542(3)
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.886
_cell_measurement_theta_min      1.901
_cell_volume                     2643.9(10)
_computing_cell_refinement       'Crystalclear (Rigaku/MSC, 2005)'
_computing_data_collection       'Crystalclear (Rigaku/MSC, 2005)'
_computing_data_reduction        'Crystalclear (Rigaku/MSC, 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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10576
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Crystalclear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.248
_refine_ls_extinction_coef       0.0191(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1982
_reflns_number_total             2323
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2775.cif
_cod_data_source_block           I
_cod_original_cell_volume        2644.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227365
_cod_database_fobs_code          2227365