Crystal structure, Hirshfeld surface analysis and DFT studies of 1-benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one monohydrate
Saber, Asmaa; Sebbar, Nada Kheira; Hökelek, Tuncer; Labd Taha, Mohamed; Mague, Joel T.; Hamou Ahabchane, Noureddine; Essassi, El Mokhtar; Acta Crystallographica Section E 76 (2020) 95–101; doi:10.1107/S2056989019016876

data_2243223
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 1-benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one
 monohydrate
;
_journal_coeditor_code           LH5940
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              95
_journal_page_last               101
_journal_paper_doi               10.1107/S2056989019016876
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C24 H21 N5 O, H2 O'
_chemical_formula_moiety         'C24 H21 N5 O, H2 O'
_chemical_formula_sum            'C24 H23 N5 O2'
_chemical_formula_weight         413.47
_chemical_name_systematic
'1-Benzyl-3-[(1-benzyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-2,3-dihydro-1<i>H</i>-1,3-benzodiazol-2-one monohydrate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 112.6540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0872(2)
_cell_length_b                   21.1012(4)
_cell_length_c                   11.7134(2)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.1528
_cell_measurement_theta_min      4.1903
_cell_volume                     2072.77(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15080
_diffrn_reflns_theta_full        69.000
_diffrn_reflns_theta_max         70.205
_diffrn_reflns_theta_min         4.190
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0367P)^2^+0.9010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2909
_reflns_number_total             3887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5940sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243223
_cod_database_fobs_code          2243223
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              79736
_shelx_res_checksum              46850