El Moutaouakil Ala Allah, Abderrazzak; M. Kariuki, Benson; Guerrab, Walid; Alsubari, Abdulsalam; A. Said, Musa; Mague, Joel T.; Ramli, Youssef; Acta Crystallographica, Section E: Crystallographic Communications 81 (2025) 109–113; doi:10.1107/S2056989025000076

data_1573679
_journal_coeditor_code           ZN2041
_journal_issue                   2
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              109
_journal_page_last               113
_journal_paper_doi               10.1107/S2056989025000076
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '2C18 H18 N4 O, C3 H7 N O'
_chemical_formula_moiety         'C18 H18 N4 O, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C19.5 H21.5 N4.5 O1.5'
_chemical_formula_weight         342.91
_chemical_name_systematic
'5,5-Diphenyl-2-[2-(propan-2-ylidene)hydrazin-1-yl]-4,5-dihydro-1<i>H</i>-imidazol-4-one <i>N</i>,<i>N</i>-dimethylformamide hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                81.381(4)
_cell_angle_beta                 83.221(3)
_cell_angle_gamma                86.838(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1009(3)
_cell_length_b                   11.0914(6)
_cell_length_c                   18.5952(9)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1830
_cell_measurement_theta_min      3.9080
_cell_volume                     1841.52(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5082
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18303
_diffrn_reflns_theta_full        26.500
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_min         3.299
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8798
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0627P)^2^+0.7615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1734
_reflns_number_gt                5925
_reflns_number_total             8798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2041.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C18 H18 N4 O), C3 H7 N O'
_cod_original_formula_sum        'C39 H43 N9 O3'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     685.82
_cod_database_code               1573679
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              51285
_shelx_res_checksum              63733