4-(1-Allyl-4,5-diphenyl-1H-imidazol-2-yl)-N,N-dimethyl-aniline.
Akkurt, Mehmet; Fronczek, Frank R.; Mohamed, Shaaban K.; Talybov, Avtandil H.; Marzouk, Adel A. E.; Abdelhamid, Antar A.; Acta crystallographica. Section E, Structure reports online 69 (2013) o527–8; doi:10.1107/S1600536813006326

data_2311137
_publ_section_title
;
 4-(1-Allyl-4,5-diphenyl-1H-imidazol-2-yl)-N,N-dimethyl-aniline.
;
_journal_coeditor_code           SJ5302
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o527
_journal_page_last               8
_journal_paper_doi               10.1107/S1600536813006326
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H25 N3'
_chemical_formula_moiety         'C26 H25 N3'
_chemical_formula_sum            'C26 H25 N3'
_chemical_formula_weight         379.49
_chemical_name_systematic
4-(1-Allyl-4,5-diphenyl-1<i>H</i>-imidazol-2-yl)-<i>N</i>,<i>N</i>-dimethylaniline
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                94.711(2)
_cell_angle_beta                 94.096(2)
_cell_angle_gamma                107.359(2)
_cell_formula_units_Z            8
_cell_length_a                   9.4259(7)
_cell_length_b                   10.2028(7)
_cell_length_c                   44.721(3)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      67.50
_cell_measurement_theta_min      4.57
_cell_volume                     4070.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            26145
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         68.13
_diffrn_reflns_theta_min         4.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         13651
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0564P)^2^+1.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                13253
_reflns_number_total             13651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5302sup1.cif
_cod_data_source_block           I
_cod_database_code               2311137