Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
El Kali, Fouad; Kansiz, Sevgi; Daoui, Said; Saddik, Rafik; Dege, Necmi; Karrouchi, Khalid; Benchat, Noureddine; Acta Crystallographica Section E 75 (2019) 650–654; doi:10.1107/S2056989019005139

data_2242910
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           DX2016
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              650
_journal_page_last               654
_journal_paper_doi               10.1107/S2056989019005139
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H12 Cl2 N2 O'
_chemical_formula_moiety         'C17 H12 Cl2 N2 O'
_chemical_formula_sum            'C17 H12 Cl2 N2 O'
_chemical_formula_weight         331.19
_chemical_name_systematic
;
4-(2,6-Dichlorobenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.666(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8511(6)
_cell_length_b                   12.5544(15)
_cell_length_c                   21.069(2)
_cell_measurement_reflns_used    5578
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      1.89
_cell_volume                     1546.0(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), SHELXL2018 (Sheldrick, 2015b), PLATON
(Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1032
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8675
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         1.889
_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    0.422
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       stick
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0186P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1196
_reflns_number_total             2726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2016sup1.cif
_cod_data_source_block           I
_cod_database_code               2242910
_cod_database_fobs_code          2242910
_shelx_hkl_checksum              34164
_shelx_res_checksum              84636