Information card for entry 4023554

Structure parameters

• Formula: C18 H20 N2 O
• Calculated formula: C18 H20 N2 O
• SMILES: O=C(N1[C@@]2(CCc3ccccc3[C@@]2(CC1)CC=C)C#N)C.O=C(N1[C@]2(CCc3ccccc3[C@]2(CC1)CC=C)C#N)C
• Title of publication: Synthesis of the Common Propellane Core Structure of the Hasubanan Alkaloids
• Authors of publication: Thong X. Nguyen; Yoshihisa Kobayashi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5536 - 5541
• a: 15.618 ± 0.002 Å
• b: 8.3232 ± 0.0013 Å
• c: 11.3913 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No