Crystal structure of 1-anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
Moreira, Olívia B. O.; Freitas, Maria Clara R.; Souza, Karynne C.; Jordão, Alessandro K.; Resende, Jackson A. L. C.; Acta Crystallographica Section E 75 (2019) 738–741; doi:10.1107/S2056989019005711

data_2242922
_publ_section_title
;
 Crystal structure of
 1-anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
;
_journal_coeditor_code           EX2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1107/S2056989019005711
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C10 H10 N4 O2, H2 O'
_chemical_formula_moiety         'C10 H10 N4 O2, H2 O'
_chemical_formula_sum            'C10 H12 N4 O3'
_chemical_formula_weight         236.24
_chemical_name_systematic
;
1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
monohydrate
;
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2288(14)
_cell_length_b                   6.8265(14)
_cell_length_c                   23.922(5)
_cell_measurement_reflns_used    11378
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.106
_cell_volume                     1166.9(4)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg, 1992)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11378
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.665
_diffrn_reflns_theta_min         3.106
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.154
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0451P)^2^+0.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1559
_reflns_number_total             2207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2020sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1167.0(4)
_cod_database_code               2242922
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.994
_shelx_hkl_checksum              55594
_shelx_res_checksum              81926
_cod_database_fobs_code 2242922