Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles.
Song, Huijie; Peng, Ri; Zuo, Yi; Wang, Tao; Zhu, Dunru; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624002018

data_2312419
_publ_section_title
;
 Syntheses, crystal structures and intermolecular interactions of six
 novel pyrimidin-2-yl-substituted triaryltriazoles.
;
_journal_coeditor_code           VP3032
_journal_issue                   4
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624002018
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H14 N6, C2 H6 O'
_chemical_formula_moiety         'C18 H14 N6, C2 H6 O'
_chemical_formula_sum            'C20 H20 N6 O'
_chemical_formula_weight         360.42
_chemical_name_systematic
;
4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
ethanol monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                69.506(10)
_cell_angle_beta                 79.904(12)
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_cell_formula_units_Z            2
_cell_length_a                   9.455(8)
_cell_length_b                   9.628(8)
_cell_length_c                   12.023(10)
_cell_measurement_reflns_used    1462
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.655
_cell_measurement_theta_min      2.356
_cell_volume                     937.4(14)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
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SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL (Sheldrick, 2015<i>b</i>)
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olex2.solve 1.3 (Bourhis <i>et al.</i>, 2015)
;
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_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6792
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         1.810
_diffrn_source_current           20.0
_diffrn_source_power             0.9
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.991
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
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_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1138P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2042
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vp3032sup1.cif
_cod_data_source_block           L2.C2H5OH
_cod_original_cell_volume        937.3(13)
_cod_database_code               2312419
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              11774
_shelx_res_checksum              37751
_cod_database_fobs_code 2312419