Synthesis and crystal structure of <i>N</i>-(4-chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine
Repich, Hlib; Orysyk, Svitlana; Savytskyi, Pavlo; Pekhnyo, Vasyl; Acta Crystallographica Section E 73 (2017) 35–37; doi:10.1107/S2056989016019629

data_2241987
_publ_section_title
;
 Synthesis and crystal structure of
 <i>N</i>-(4-chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine
;
_journal_coeditor_code           LH5830
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              35
_journal_page_last               37
_journal_paper_doi               10.1107/S2056989016019629
_journal_volume                  73
_journal_year                    2017
_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>-(4-Chlorophenyl)-5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-2-amine
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.2430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.06400(10)
_cell_length_b                   25.2362(4)
_cell_length_c                   7.64940(10)
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      3.01
_cell_volume                     1252.97(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11572
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.6408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                3347
_reflns_number_total             3837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5830sup1.cif
_cod_data_source_block           I
_cod_database_code               2241987
_cod_database_fobs_code          2241987
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              41388
_shelx_res_checksum              88927