C—H···N and C—H···π interactions in 2-ethoxy-4,6-diphenylpyridine-3-carbonitrile
Patel, Urmila H.; Dave, Chaitanya G.; Jotani, Mukesh M.; Shah, Hetal C.; Acta Crystallographica Section C 58 (2002) o697–o699; doi:10.1107/S0108270102018383

data_2013058
_publ_section_title
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 C---H&#x00B7;&#x00B7;&#x00B7;N and C---H&#x00B7;&#x00B7;&#x00B7;\p
 interactions in 2-ethoxy-4,6-diphenylpyridine-3-carbonitrile
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o697
_journal_page_last               o699
_journal_paper_doi               10.1107/S0108270102018383
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C20 H16 N2 O1'
_chemical_formula_sum            'C20 H16 N2 O'
_chemical_formula_weight         300.31
_chemical_name_systematic
;
3-cyano-2-ethoxy-4,6-diphenylpyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.493(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5542(10)
_cell_length_b                   32.027(3)
_cell_length_c                   12.3910(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     3286.7(5)
_computing_cell_refinement       'Please provide missing details'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEP (Johnson, 1965) and PLATON (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.061
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_diffrn_reflns_theta_max         67.94
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
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_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      1.204
_exptl_crystal_density_method    'flotation in aqueous potassium iodide'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
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_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0770P)^2^+0.3042P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.129
_refine_ls_wR_factor_ref         0.160
_reflns_number_gt                3150
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_reflns_observed_criterion       >4\s(Fo)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3286.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013058
_cod_database_fobs_code          2013058