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_2312424
_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'
_chemical_formula_moiety         'C18 H14 N6'
_chemical_formula_sum            'C18 H14 N6'
_chemical_formula_weight         314.35
_chemical_name_systematic
;
4-(4-Methylphenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   15.7069(10)
_cell_length_b                   11.8266(11)
_cell_length_c                   17.5763(12)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.1180
_cell_measurement_theta_min      2.4460
_cell_volume                     3265.0(4)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
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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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;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
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'Rigaku XtaLAB Synergy-R DW diffractometer with a HyPix detector'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.1158
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.986
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;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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