Information card for entry 2005451

Structure parameters

• Common name: (1S*,3S*,4R*,7S*,8S*,12S*,13S*)-7-isocyanocycloamphilect- 11(20)-ene
• Formula: C21 H31 N
• Calculated formula: C21 H31 N
• SMILES: [N]([C@]1(CC[C@@H]2[C@H](C[C@@H]3[C@@H]4C(=CC(C3)(C)C)CC[C@H]1[C@@H]24)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: 12.96 ± 0.002 Å
• b: 17.444 ± 0.003 Å
• c: 8.068 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1824 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for significantly intense reflections: 1.706
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No