Information card for entry 1506018

Structure parameters

• Common name: 3,3,3-trifluoro-2-methoxy-2-phenyl-propionic acid 1-isopropyl-4,7,11-trimethyl- 5,6,7,8,9,10-hexahydro-benzocyclodecen-8-yl ester
• Formula: C30 H37 F3 O3
• Calculated formula: C30 H37 F3 O3
• SMILES: FC(F)(F)[C@](OC)(C(=O)O[C@@H]1[C@@H](CCc2c(C=C(CC1)C)c(ccc2C)C(C)C)C)c1ccccc1
• 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: 10.863 ± 0.004 Å
• b: 8.753 ± 0.003 Å
• c: 14.46 ± 0.005 Å
• α: 90°
• β: 105.59 ± 0.03°
• γ: 90°
• Cell volume: 1324.3 ± 0.8 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• 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: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No