2-Chloro-5-fluoro-6-methyl-<i>N</i>-<i>o</i>-tolylpyrimidin-4-amine
Jiang, Yufei; Wu, Kong; Cui, Dongmei; Zhou, Wei; Acta Crystallographica Section E 69 (2013) o626–; doi:10.1107/S160053681300812X

data_2237899
_publ_section_title
;
 2-Chloro-5-fluoro-6-methyl-<i>N</i>-<i>o</i>-tolylpyrimidin-4-amine
;
_journal_coeditor_code           IS5256
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o626
_journal_paper_doi               10.1107/S160053681300812X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C12 H11 Cl F N3'
_chemical_formula_moiety         'C12 H11 Cl F N3'
_chemical_formula_sum            'C12 H11 Cl F N3'
_chemical_formula_weight         251.69
_chemical_name_systematic
;
2-Chloro-5-fluoro-6-methyl-<i>N</i>-<i>o</i>-tolylpyrimidin-4-amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_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                 113.021(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0593(7)
_cell_length_b                   8.3684(4)
_cell_length_c                   12.8611(6)
_cell_measurement_reflns_used    1870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1364
_cell_measurement_theta_min      2.9750
_cell_volume                     1194.54(12)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_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
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_theta_max         25.09
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.214
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_refine_ls_number_reflns         2125
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_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.2577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5256.cif
_cod_data_source_block           I
_cod_original_cell_volume        1194.54(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237899
_cod_database_fobs_code          2237899