Information card for entry 2005453

Structure parameters

• Common name: (1S*,3S*,4R*,7S*,8S*,12S*,13S*)-7-isocyanoamphilecta- 11(20),15-diene
• Formula: C21 H31 N
• Calculated formula: C21 H31 N
• SMILES: [N]([C@]1(CC[C@@H]2[C@H](C[C@H]([C@@H]3C(=C)CC[C@H]1[C@@H]23)CC(=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: 9.502 ± 0.001 Å
• b: 9.942 ± 0.001 Å
• c: 9.841 ± 0.002 Å
• α: 90°
• β: 106.6 ± 0.01°
• γ: 90°
• Cell volume: 890.9 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0374
• Goodness-of-fit parameter for significantly intense reflections: 2.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No