(<i>E</i>)-5-[3-Cyano-2-(dicyanomethylene)-1-oxaspiro[4.5]dec-3-en-4-yl]-3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-en-1-yl 3,5-bis(benzyloxy)benzoate
Gainsford, Graeme J.; Clarke, David J.; Kay, Andrew J.; Acta Crystallographica Section E 69 (2013) o103–o104; doi:10.1107/S1600536812050532

data_2237131
_publ_section_title
;
 (<i>E</i>)-5-[3-Cyano-2-(dicyanomethylene)-1-oxaspiro[4.5]dec-3-en-4-yl]-3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-en-1-yl
 3,5-bis(benzyloxy)benzoate
;
_journal_coeditor_code           CV5370
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o103
_journal_page_last               o104
_journal_paper_doi               10.1107/S1600536812050532
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C45 H40 N4 O5'
_chemical_formula_moiety         'C45 H40 N4 O5'
_chemical_formula_sum            'C45 H40 N4 O5'
_chemical_formula_weight         716.81
_chemical_name_systematic
;
(<i>E</i>)-5-(3-Cyano-2-(dicyanomethylene)-1-oxaspiro[4.5]dec-3-en-4-yl)-3-
(1-methylpyridin-4(1<i>H</i>)-ylidene)pent-4-en-1-yl
3,5-bis(benzyloxy)benzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.705(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.7208(16)
_cell_length_b                   16.0089(4)
_cell_length_c                   16.5105(6)
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8435
_cell_measurement_theta_min      2.7920
_cell_volume                     7524.1(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
ORTEP in WinGX (Farrugia, 2012) and
<i>Mercury</i> (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 10.6501
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31832
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0691P)^2^+2.9516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                4748
_reflns_number_total             6878
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5370.cif
_cod_data_source_block           I
_cod_original_cell_volume        7524.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237131
_cod_database_fobs_code          2237131