Crystal structure of ethyl 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate, C14H17N3O2
Brito, Iván; Kesternich, Victor; Pérez-Ferhmann, Marcia; Narea, Pilar; Cárdenas, Alejandro; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 979–980; doi:10.1515/ncrs-2017-0112

data_8106740
_publ_section_title
;
 Crystal structure of ethyl
 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate,
 C14H17N3O2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              979
_journal_page_last               980
_journal_paper_doi               10.1515/ncrs-2017-0112
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C14 H17 N3 O2'
_chemical_formula_sum            'C14 H17 N3 O2'
_chemical_formula_weight         259.30
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 106.821(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9289(7)
_cell_length_b                   7.8070(4)
_cell_length_c                   12.4664(7)
_cell_measurement_reflns_used    2105
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      59.091
_cell_measurement_theta_min      6.194
_cell_volume                     1390.79(13)
_computing_cell_refinement       'APEX3 (Bruker, 2007) [1]'
_computing_data_collection       'APEX3 (Bruker, 2007) [1]'
_computing_data_reduction        'APEX3 (Bruker, 2007) [1]'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)[3]'
_computing_publication_material  'PLATON (Spek, 2009)[4]'
_computing_structure_refinement  'SHELXL-2015 (Sheldrick, 2015)[2]'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\m-Cu'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1660
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.795
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13155
_diffrn_reflns_point_group_measured_fraction_full 0.795
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         59.091
_diffrn_reflns_theta_min         6.194
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0854P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1105
_reflns_number_total             2000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0112_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106740
_shelxl_version_number           2013-4
_shelx_res_checksum              8983
_shelx_hkl_checksum              45824
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n