2-Dipentylamino-4-(4-methoxybenzylidene)-1-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
Ma, Rui; Song, Zhong-Ying; Liu, Yan; Bai, Yi-Qiong; Bao, Feng; Acta Crystallographica Section E 63 (2007) o3336–o3336; doi:10.1107/S1600536807030668

data_2214237
_publ_section_title
2-Dipentylamino-4-(4-methoxybenzylidene)-1-phenyl-1<i>H</i>-imidazol-5(4<i>H</i>)-one
_journal_coeditor_code           HB2457
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3336
_journal_page_last               o3336
_journal_paper_doi               10.1107/S1600536807030668
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H35 N3 O2'
_chemical_formula_moiety         'C27 H35 N3 O2'
_chemical_formula_sum            'C27 H35 N3 O2'
_chemical_formula_weight         433.58
_chemical_name_systematic
;
2-Dipentylamino-4-(4-methoxybenzylidene)-1-phenyl-1H-imidazol-5(4H)-one
;
_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                90.080(2)
_cell_angle_beta                 94.746(2)
_cell_angle_gamma                102.044(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4091(8)
_cell_length_b                   11.4405(9)
_cell_length_c                   11.9354(10)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      19.08
_cell_measurement_theta_min      2.56
_cell_volume                     1251.96(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10980
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                1734
_reflns_number_total             4871
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb2457.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2214237
_cod_database_fobs_code          2214237