Crystal structure of (<i>E</i>)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate
Daoui, Said; Çınar, Emine Berrin; Dege, Necmi; Benchat, Noureddine; Saif, Eiad; Karrouchi, Khalid; Acta Crystallographica Section E 78 (2022) 458–462; doi:10.1107/S2056989022003346

data_2244065
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium
 chloride dihydrate
;
_journal_coeditor_code           JQ2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              458
_journal_page_last               462
_journal_paper_doi               10.1107/S2056989022003346
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C18 H15 Cl N3 O +, Cl -, 2H2 O'
_chemical_formula_moiety         'C18 H15 Cl N3 O +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C18 H19 Cl2 N3 O3'
_chemical_formula_weight         396.26
_chemical_name_systematic
'(<i>E</i>)-3-({6-[2-(4-Chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.762(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6562(14)
_cell_length_b                   7.5587(3)
_cell_length_c                   26.4903(16)
_cell_measurement_reflns_used    18653
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      1.58
_cell_volume                     3704.0(4)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), <i>SHELXL2018/3</i> (Sheldrick, 2015b),
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/3</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13762
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.924
_diffrn_reflns_theta_min         1.634
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_correction_T_min  0.8178
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0709P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                3083
_reflns_number_total             5273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2014sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2244065
_shelx_hkl_checksum              30297
_shelx_res_checksum              38236
_cod_database_fobs_code 2244065