2-{2-[5-(4-Cyano-5-dicyanomethylidene-2,2-dimethyl-2,5-dihydrofuran-3-yl)penta-2,4-dienylidene]-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-1-yl}ethyl 3,5-bis(benzyloxy)benzoate
Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.; Acta Crystallographica Section E 70 (2014) o29–o30; doi:10.1107/S1600536813032868

data_2239168
_publ_section_title
;
 2-{2-[5-(4-Cyano-5-dicyanomethylidene-2,2-dimethyl-2,5-dihydrofuran-3-yl)penta-2,4-dienylidene]-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-1-yl}ethyl
 3,5-bis(benzyloxy)benzoate
;
_journal_coeditor_code           SU2670
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o29
_journal_page_last               o30
_journal_paper_doi               10.1107/S1600536813032868
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C48 H42 N4 O5'
_chemical_formula_moiety         'C48 H42 N4 O5'
_chemical_formula_sum            'C48 H42 N4 O5'
_chemical_formula_weight         754.86
_chemical_name_systematic
;2-{2-[5-(4-Cyano-5-dicyanomethylidene-2,2-dimethyl-2,5-dihydrofuran-3-yl)penta-2,4-dienylidene]-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-1-yl}ethyl
3,5-bis(benzyloxy)benzoate
;
_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                 115.038(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1925(5)
_cell_length_b                   15.6802(5)
_cell_length_c                   17.6529(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.60
_cell_volume                     4060.9(2)
_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) 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      120(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106328
_diffrn_reflns_theta_full        32.71
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         14582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0778P)^2^+0.7163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                9621
_reflns_number_total             14582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2670sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239168
_cod_database_fobs_code          2239168