Synthesis, crystal structure, and <i>in silico</i> mol-ecular docking studies of 4-hy-droxy-3,5-di-meth-oxy-benzaldehyde (6-chloro-pyridazin-3-yl)hydrazone monohydrate.
Ummer, Muhammed Rafi; NizamMohideen, M.; Noorulla, Mohammed Nazrudeen; Moolan Khaja, Abubacker Sidhik; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 336–340; doi:10.1107/S205698902500252X

data_2023452
_publ_section_title
;
 Synthesis, crystal structure, and <i>in silico</i> mol-ecular docking
 studies of 4-hy-droxy-3,5-di-meth-oxy-benzaldehyde
 (6-chloro-pyridazin-3-yl)hydrazone monohydrate.
;
_journal_coeditor_code           YZ2065
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              336
_journal_page_last               340
_journal_paper_doi               10.1107/S205698902500252X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C13 H13 Cl N4 O3, H2 O'
_chemical_formula_moiety         'C13 H13 Cl N4 O3, H2 O'
_chemical_formula_sum            'C13 H15 Cl N4 O4'
_chemical_formula_weight         326.74
_chemical_name_common
;
4-{[2-(6-Chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}-2,6-dimethoxyphenol
monohydrate
;
_chemical_name_systematic
;
4-Hydroxy-3,5-dimethoxybenzaldehyde (6-chloropyridazin-3-yl)hydrazone
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 127.495(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.1977(19)
_cell_length_b                   4.6431(3)
_cell_length_c                   26.400(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.53
_cell_volume                     3131.4(4)
_computing_cell_refinement
;
APEX3/SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT/XPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32222
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       Block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+2.0701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3259
_reflns_number_total             3867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2065.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023452.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2023452
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              98637
_shelx_res_checksum              26671