Structure and conformation of 3-(dibenzylamino)phenylacetonitrile
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Zouaoui, A.; Caubère, P.; Acta Crystallographica Section C 49 (1993) 278–282; doi:10.1107/S0108270192007856

data_2001957
_publ_section_title
;
 Structure and conformation of 3-(dibenzylamino)phenylacetonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              278
_journal_page_last               282
_journal_paper_doi               10.1107/S0108270192007856
_journal_volume                  49
_journal_year                    1993
_chemical_formula_analytical     'C22 H20 N2'
_chemical_formula_moiety         'C22 H20 N2'
_chemical_formula_structural     ((C6H5)CH2)2.N.C6H4.CH2CN
_chemical_formula_sum            'C22 H20 N2'
_chemical_formula_weight         312.41
_chemical_name_systematic
;
   3-(N,N-dibenzylamino)phenylacetonitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.0210(10)
_cell_length_b                   15.989(4)
_cell_length_c                   17.906(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     1723.8(7)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'DIFAU (Ugozzoli et al.)'
_computing_molecular_graphics    'ORTEP (Johnson)'
_computing_publication_material  'PARST (Nardelli)'
_computing_structure_refinement  'SHELX76 (Sheldrick)'
_computing_structure_solution    'SHELX86 (Sheldrick)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard Mo tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1774
_diffrn_reflns_reduction_process
;
   Standard, Lp correction
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .0659
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2038
_exptl_crystal_description
;
Small prisms
;
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details
;
  No attempt was made to determine the absolute strucure
;
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   0.6665
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     297
_refine_ls_number_reflns         764
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0257
_refine_ls_shift/esd_max         0.39
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0259
_reflns_observed_criterion       'I > 2 \s(I)'
_cod_data_source_file            ka1003.cif
_cod_data_source_block           Mo
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18
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_cod_database_code               2001957