Synthesis and structure of (E)-3,4,5-trihydroxy-N′-(3,4,5-trimethoxybenzylidene)benzohydrazide monohydrate
Lo, Mamadou; Sene, Bineta; Pouye, Adji Fatou Fall; Lee, Arie van der; Gassama, Abdoulaye; Richeter, Sébastien; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004001

data_2023498
_publ_section_title
;
 Synthesis and structure of
 (E)-3,4,5-trihydroxy-N&#x2032;-(3,4,5-trimethoxybenzylidene)benzohydrazide
 monohydrate
;
_journal_coeditor_code           TX2096
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004001
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C17 H18 N2 O7, H2 O'
_chemical_formula_moiety         'C17 H18 N2 O7, H2 O'
_chemical_formula_sum            'C17 H20 N2 O8'
_chemical_formula_weight         380.36
_chemical_name_systematic
'(<i>E</i>)-3,4,5-Trihydroxy-<i>N</i>'-(3,4,5-trimethoxybenzylidene)benzohydrazide 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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.22 svn.rc7346086 for OlexSys, GUI svn.r7128)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.427(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5409(7)
_cell_length_b                   10.9018(6)
_cell_length_c                   14.3799(8)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      34.3047
_cell_measurement_theta_min      2.3687
_cell_volume                     1759.78(17)
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020; <i>VMD</i>
(Humphrey <i>et al.</i>, 1996)
;
_computing_publication_material
;
Olex2 1.5-alpha (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> 1.5-alpha (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.9931
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_measurement_device_type  'Venture Photon-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57780
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         34.45
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       prism
_exptl_crystal_F_000             800.657
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.2981
_refine_diff_density_min         -0.2952
_refine_ls_goodness_of_fit_ref   1.0840
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.0828
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0012
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0094P)^2^+0.2877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                5802
_reflns_number_total             7401
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            tx2096.cif
_cod_data_source_block           I
_cod_database_code               2023498