Boutheina, Boualia; Zakaria, Bouhidel; Cherouana, Aouatef; El-Eulmi, Bendeif; Acta Crystallographica, Section E: Crystallographic Communications 81 (2025) 80–84; doi:10.1107/S205698902401209X

data_1573538
_journal_coeditor_code           ZN2040
_journal_issue                   1
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              80
_journal_page_last               84
_journal_paper_doi               10.1107/S205698902401209X
_journal_volume                  81
_journal_year                    2025
_chemical_compound_source        'see text'
_chemical_formula_iupac          'C9 H10 N4 O2'
_chemical_formula_moiety         'C9 H8 N4 O, H2 O'
_chemical_formula_sum            'C9 H10 N4 O2'
_chemical_formula_weight         206.21
_chemical_name_systematic
<i>N</i>-[(<i>E</i>)-(4-Hydroxyphenyl)methylidene]-1<i>H</i>-1,2,4-triazol-3-amine
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.76380(10)
_cell_length_b                   9.286(3)
_cell_length_c                   26.194(2)
_cell_measurement_reflns_used    11656
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.69
_cell_volume                     913.5(3)
_computing_cell_refinement
'<i>CrysAlis CCD</i> and <i>CrysAlis RED</i> (Rigaku OD, 2017)'
_computing_data_collection
'<i>CrysAlis CCD</i> and <i>CrysAlis RED</i> (Rigaku OD, 2017)'
_computing_data_reduction
'<i>CrysAlis CCD</i> and <i>CrysAlis RED</i> (Rigaku OD, 2017)'
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXL</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11656
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0656P)^2^+0.0206P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                1890
_reflns_number_total             2769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zn2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573538
_shelx_hkl_checksum              34534
_shelx_res_checksum              10891