Crystal structure and Hirshfeld surface analysis of 4-(4-methylbenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
Daoui, Said; Cinar, Emine Berrin; El Kalai, Fouad; Saddik, Rafik; Karrouchi, Khalid; Benchat, Noureddine; Baydere, Cemile; Dege, Necmi; Acta Crystallographica Section E 75 (2019) 1352–1356; doi:10.1107/S2056989019011551

data_2243066
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 4-(4-methylbenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
;
_journal_coeditor_code           MW2146
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1352
_journal_page_last               1356
_journal_paper_doi               10.1107/S2056989019011551
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C18 H16 N2 O'
_chemical_formula_moiety         'C18 H16 N2 O'
_chemical_formula_sum            'C18 H16 N2 O'
_chemical_formula_weight         276.33
_chemical_name_systematic
;
4-(4-Methylbenzyl)-6-phenylpyridazin-3(2<i>H</i>)-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                80.693(6)
_cell_angle_beta                 83.147(7)
_cell_angle_gamma                78.164(7)
_cell_formula_units_Z            2
_cell_length_a                   5.8479(5)
_cell_length_b                   8.5738(7)
_cell_length_c                   15.2439(12)
_cell_measurement_reflns_used    8216
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.45
_cell_volume                     735.27(11)
_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
;
Mercury (Macrae <i>et al.</i>,  2008) and 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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0860
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9453
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.452
_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    0.079
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_correction_T_min  0.9657
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0939P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                1471
_reflns_number_total             2887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2146sup1.cif
_cod_data_source_block           I
_cod_database_code               2243066
_cod_database_fobs_code          2243066
_shelx_hkl_checksum              19117
_shelx_res_checksum              51066