Crystal structure of ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4 carboxylate, C12H12ClN3O2
Brito, Iván; Kesternich, Victor; Pérez-Fehrmann, Marcia; Bugueño, Andrea; Araneda, Catherine; Cárdenas, Alejandro; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 479–480; doi:10.1515/ncrs-2016-0328

data_8106576
_publ_section_title
;
 Crystal structure of ethyl
 1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4 carboxylate, C12H12ClN3O2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              479
_journal_page_last               480
_journal_paper_doi               10.1515/ncrs-2016-0328
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C12 H12 Cl N3 O2'
_chemical_formula_weight         265.70
_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                 102.468(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5673(5)
_cell_length_b                   7.7549(3)
_cell_length_c                   12.4911(5)
_cell_measurement_reflns_used    12145
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      58.996
_cell_measurement_theta_min      6.614
_cell_volume                     1283.23(9)
_computing_cell_refinement       'APEX2 (Bruker, 2007) [8]'
_computing_data_collection       'APEX2 (Bruker, 2007) [8]'
_computing_data_reduction        'APEX2 (Bruker, 2007) [8]'
_computing_molecular_graphics    'PLATON (Spek, 2009) [10]'
_computing_publication_material  'PLATON (Spek, 2009) [10]'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2015) [9]'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2015) [9]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\mS-Cu'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.790
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12946
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.996
_diffrn_reflns_theta_min         6.614
_exptl_absorpt_coefficient_mu    2.635
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0119(15)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0504P)^2^+0.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1498
_reflns_number_total             1835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0328_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106576
_shelxl_version_number           2013-4
_shelx_res_checksum              75226
_shelx_hkl_checksum              88765
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n