Information card for entry 2237131

Structure parameters

• Chemical name: (<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
• Formula: C45 H40 N4 O5
• Calculated formula: C45 H40 N4 O5
• SMILES: O1C2(C(/C=C/C(=C3C=CN(C=C3)C)CCOC(=O)c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)=C(C1=C(C#N)C#N)C#N)CCCCC2
• Title of publication: (<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
• Authors of publication: Gainsford, Graeme J.; Clarke, David J.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o103 - o104
• a: 29.7208 ± 0.0016 Å
• b: 16.0089 ± 0.0004 Å
• c: 16.5105 ± 0.0006 Å
• α: 90°
• β: 106.705 ± 0.005°
• γ: 90°
• Cell volume: 7524.1 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes