Information card for entry 1506017

Structure parameters

• Common name: 2S,3Z,8R-7-Oxo-deepoxysarcophytoxide
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O1[C@H]2C=C(C)CCC(=O)[C@@H](CCC=C(C)CCC2=C(C1)C)C
• Title of publication: Unusual transannular cyclization products of sarcophytoxide, a 14-membered marine cembranoid: anomalous stereochemistry of epoxide-ketone rearrangement.
• Authors of publication: Nii, Keiji; Tagami, Keiko; Matsuoka, Keisuke; Munakata, Tatsuo; Ooi, Takashi; Kusumi, Takenori
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 2957 - 2960
• a: 4.928 ± 0.002 Å
• b: 16.368 ± 0.006 Å
• c: 10.973 ± 0.004 Å
• α: 90°
• β: 93.41 ± 0.03°
• γ: 90°
• Cell volume: 883.5 ± 0.6 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No