Information card for entry 4022454

Structure parameters

• Formula: C20 H24 O5
• Calculated formula: C20 H24 O5
• SMILES: O[C@H]1[C@@H](CCC2=C[C@@H](OC2=O)[C@H](C2=C[C@@]1(C(=O)O2)C)C(=C)C)C(=C)C
• Title of publication: Isolation and Characterization of Kallosin A, a Novel Rearranged Pseudopterane Diterpenoid from the Caribbean Sea Plume Pseudopterogorgia kallos (Bielschowsky)
• Authors of publication: Jeffrey Marrero; Abimael D. Rodríguez; Peter Baran; Raphael G. Raptis
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4977 - 4979
• a: 16.749 ± 0.004 Å
• b: 6.2476 ± 0.0015 Å
• c: 17.816 ± 0.004 Å
• α: 90°
• β: 106.363 ± 0.005°
• γ: 90°
• Cell volume: 1788.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No