(1-Acetyl-2,6-diphenylpiperidin-4-ylidene)(phenyl)acetonitrile
Manimekalai, A.; Balamurugan, A.; Balamurugan, S.; Thiruvalluvar, A.; Butcher, R. J.; Acta Crystallographica Section E 64 (2008) o797–; doi:10.1107/S160053680800860X

data_2218279
_publ_section_title
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 (1-Acetyl-2,6-diphenylpiperidin-4-ylidene)(phenyl)acetonitrile
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_journal_coeditor_code           WN2248
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o797
_journal_paper_doi               10.1107/S160053680800860X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C27 H24 N2 O'
_chemical_formula_moiety         'C27 H24 N2 O'
_chemical_formula_structural     'C27 H24 N2 O'
_chemical_formula_sum            'C27 H24 N2 O'
_chemical_formula_weight         392.48
_chemical_melting_point          411
_chemical_name_common            2,6--Diphenyl--piperidine
_chemical_name_systematic
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(1-Acetyl-2,6-diphenylpiperidin-4-ylidene)(phenyl)acetonitrile
;
_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
_cell_angle_alpha                90.45(2)
_cell_angle_beta                 99.957(14)
_cell_angle_gamma                101.98(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4034(17)
_cell_length_b                   10.646(6)
_cell_length_c                   10.8860(18)
_cell_measurement_reflns_used    7731
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4771
_cell_measurement_theta_min      4.4952
_cell_volume                     1048.9(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.2546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14102
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.43
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max_lt       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^)+(0.0581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                2238
_reflns_number_total             6736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2248.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2218279
_cod_database_fobs_code          2218279