Information card for entry 7110261

Structure parameters

• Formula: C30 H24 N2 O2
• Calculated formula: C30 H24 N2 O2
• SMILES: O=C(OC)C1=C[C@@H]2[C@](C1(C#N)C#N)(C[C@@H]([C@H]2c1ccccc1)c1ccccc1)c1ccccc1.O=C(OC)C1=C[C@H]2[C@@](C1(C#N)C#N)(C[C@H]([C@@H]2c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Phosphine-catalyzed domino reaction: a novel sequential [2+3] and [3+2] annulation reaction of gamma-substituent allenoates to construct bicyclic[3, 3, 0]octene derivatives
• Authors of publication: Erqing Li; You Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 948
• a: 10.329 ± 0.004 Å
• b: 10.683 ± 0.004 Å
• c: 21.433 ± 0.007 Å
• α: 90°
• β: 92.916 ± 0.006°
• γ: 90°
• Cell volume: 2362 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No