1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 2 (2017) x171782–; doi:10.1107/S2414314617017825

data_1548799
_publ_section_title
;
 1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171782
_journal_paper_doi               10.1107/S2414314617017825
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C12 H13 N3 O'
_chemical_formula_moiety         'C12 H13 N3 O'
_chemical_formula_sum            'C12 H13 N3 O'
_chemical_formula_weight         215.25
_chemical_name_systematic
;
1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.342(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7747(4)
_cell_length_b                   6.5171(5)
_cell_length_c                   30.234(2)
_cell_measurement_reflns_used    2318
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.8490
_cell_measurement_theta_min      4.2360
_cell_volume                     1132.89(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            6757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.747
_diffrn_reflns_theta_min         3.407
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.158
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2013 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0534P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                1930
_reflns_number_total             2745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5411sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1132.88(14)
_cod_database_code               1548799
_cod_database_fobs_code          1548799
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              37219
_shelx_res_checksum              31622
_shelxl_version_number           .2013