Crystal structures and Hirshfeld surface analyses of 4-benzyl-6-phenyl-4,5-dihydropyridazin-3(2<i>H</i>)-one and methyl 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]acetate
Dadou, Said; Kansiz, Sevgi; Daoui, Said; El Kalai, Fouad; Baydere, Cemile; Saddik, Rafik; Karrouchi, Khalid; Dege, Necmi; Benchat, Noureddine; Acta Crystallographica Section E 75 (2019) 1679–1684; doi:10.1107/S2056989019013707

data_2243155
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of
 4-benzyl-6-phenyl-4,5-dihydropyridazin-3(2<i>H</i>)-one and methyl
 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl]acetate
;
_journal_coeditor_code           WM5515
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1679
_journal_page_last               1684
_journal_paper_doi               10.1107/S2056989019013707
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C20 H16 Cl2 N2 O3'
_chemical_formula_moiety         'C20 H16 Cl2 N2 O3'
_chemical_formula_sum            'C20 H16 Cl2 N2 O3'
_chemical_formula_weight         403.25
_chemical_name_systematic
'Methyl 2-[5-(2,6-dichlorobenzyl)-6-oxo-3-phenyl-1,4,5,6-tetrahydro-pyridazin-1-yl]acetate'
_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-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 92.801(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2730(13)
_cell_length_b                   12.3808(9)
_cell_length_c                   14.1405(15)
_cell_measurement_reflns_used    14081
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      1.64
_cell_volume                     1971.2(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)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19293
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.809
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>X-RED32</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       cubic
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.760
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6015
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                1892
_reflns_number_total             6015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5515sup1.cif
_cod_data_source_block           II
_cod_database_code               2243155
_cod_database_fobs_code          2243155
_shelx_hkl_file                  {77f8de9e-7d73-4ba1-be3b-7450184d351a}
_shelx_hkl_checksum              68490
_shelx_res_file                  {7ce35531-8ccc-453c-90de-e180eb2f7eff}
_shelx_res_checksum              87317