Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
Lahmidi, Sanae; Sebbar, Nada Kheira; Hökelek, Tuncer; Chkirate, Karim; Mague, Joel T.; Essassi, El Mokhtar; Acta Crystallographica Section E 74 (2018) 1833–1837; doi:10.1107/S2056989018016225

data_2242758
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
;
_journal_coeditor_code           LH5886
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1833
_journal_page_last               1837
_journal_paper_doi               10.1107/S2056989018016225
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C6 H6 N4'
_chemical_formula_moiety         'C6 H6 N4'
_chemical_formula_sum            'C6 H6 N4'
_chemical_formula_weight         134.15
_chemical_name_systematic
;
5-Methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 101.704(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7910(2)
_cell_length_b                   18.0092(10)
_cell_length_c                   9.0069(5)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.6765
_cell_measurement_theta_min      4.9113
_cell_volume                     602.14(6)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4567
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.690
_diffrn_reflns_theta_min         4.911
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       0.021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.1643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1102
_reflns_number_total             1205
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5886sup1.cif
_cod_data_source_block           I
_cod_database_code               2242758
_cod_database_fobs_code          2242758
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              2321