Information card for entry 2005454

Structure parameters

• Common name: (1R*,3S*,4R*,7S*,8S*,13R*)-7-isocyanoamphilecta-11,14-diene
• Formula: C21 H31 N
• Calculated formula: C21 H31 N
• SMILES: [N]([C@]1(CC[C@@H]2[C@H](C[C@@H](C3=C(CC[C@H]1[C@@H]23)C)C=C(C)C)C)C)#[C]
• Title of publication: Four Diterpene Isonitriles from the Sponge <i>Cymbastela hooperi</i>
• Authors of publication: Linden, A.; König, G. M.; Wright, A. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2601 - 2607
• a: 20.38 ± 0.006 Å
• b: 32.683 ± 0.009 Å
• c: 8.37 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5575 ± 5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1569
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0459
• Goodness-of-fit parameter for significantly intense reflections: 1.711
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No