(<i>E</i>)-4-[(1-Benzyl-4-benzylidene-2,5-dioxopyrrolidin-3-yl)methyl]benzaldehyde 0.25-hydrate
Yu, Tao; Hu, Yimin; Acta Crystallographica Section E 68 (2012) o1184–; doi:10.1107/S1600536812012160

data_2234272
_publ_section_title
;
 (<i>E</i>)-4-[(1-Benzyl-4-benzylidene-2,5-dioxopyrrolidin-3-yl)methyl]benzaldehyde
 0.25-hydrate
;
_journal_coeditor_code           IM2364
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1184
_journal_paper_doi               10.1107/S1600536812012160
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H21 N O3, 0.25H2 O'
_chemical_formula_moiety         'C26 H21 N O3, 0.25(H2 O)'
_chemical_formula_sum            'C26 H21.5 N O3.25'
_chemical_formula_weight         399.94
_chemical_name_systematic
;
(<i>E</i>)-4-[(1-Benzyl-4-benzylidene-2,5-dioxopyrrolidin-3-
yl)methyl]benzaldehyde 0.25-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.14(3)
_cell_angle_beta                 81.14(2)
_cell_angle_gamma                86.46(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7360(15)
_cell_length_b                   12.441(3)
_cell_length_c                   12.577(3)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.12
_cell_volume                     1076.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8445
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             421
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+0.3P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3065
_reflns_number_total             4224
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2364.cif
_cod_data_source_block           I
_cod_original_cell_volume        1076.2(4)
_cod_original_formula_sum        'C26 H21.5 N1 O3.25'
_cod_database_code               2234272
_cod_database_fobs_code          2234272