C—H···π packing interactions in 2-[5,5-bis(4-benzyloxyphenyl)-3-cyano-4-methyl-2,5-dihydrofuran-2-ylidene]malononitrile
Gainsford, Graeme J.; Anderson, Jack; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section E 67 (2011) o3046–o3047; doi:10.1107/S1600536811043480

data_2232148
_publ_section_title
;
 C---H&#x00B7;&#x00B7;&#x00B7;\p packing interactions in
 2-[5,5-bis(4-benzyloxyphenyl)-3-cyano-4-methyl-2,5-dihydrofuran-2-ylidene]malononitrile
;
_journal_coeditor_code           BG2427
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3046
_journal_page_last               o3047
_journal_paper_doi               10.1107/S1600536811043480
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C35 H25 N3 O3'
_chemical_formula_moiety         'C35 H25 N3 O3'
_chemical_formula_sum            'C35 H25 N3 O3'
_chemical_formula_weight         535.58
_chemical_name_systematic
;
2-[5,5-Bis(4-benzyloxyphenyl)-3-cyano-4-methyl-2,5-dihydrofuran-2-
ylidene]malononitrile
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1696(8)
_cell_length_b                   10.0728(5)
_cell_length_c                   15.8413(7)
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.33
_cell_volume                     2815.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
;
SAINT and SADABS (Bruker, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;
Bruker--Nonius APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62528
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Software?; Blessing, 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.191
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.6136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                4764
_reflns_number_total             7017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2427.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2232148
_cod_database_fobs_code          2232148