Information card for entry 1517486

Structure parameters

• Chemical name: (R)-4-((2R,3aR,4'S,5'S,6aS,E)-4'-((4-bromobenzoyl)oxy)-4- ((R)-5-methyldihydrofuran-2(3H)-ylidene)-5-oxooctahydro- 3'H-spiro[cyclopenta[b]furan-2,2'-furan]-5'-yl)butan-2-yl 4-bromobenzoate
• Formula: C33 H34 Br2 O8
• Calculated formula: C33 H34 Br2 O8
• SMILES: Brc1ccc(C(=O)O[C@@H](CC[C@@H]2O[C@]3(C[C@@H]2OC(=O)c2ccc(Br)cc2)O[C@@H]2[C@H](C3)/C(=C3\O[C@@H](CC3)C)C(=O)C2)C)cc1
• Title of publication: Opaliferin, a New Polyketide from Cultures of Entomopathogenic Fungus Cordyceps sp. NBRC 106954.
• Authors of publication: Grudniewska, Aleksandra; Hayashi, Sayaka; Shimizu, Mina; Kato, Masayuki; Suenaga, Midori; Imagawa, Hiroshi; Ito, Takuya; Asakawa, Yoshinori; Ban, Sayaka; Kumada, Toshio; Hashimoto, Toshihiro; Umeyama, Akemi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4695 - 4697
• a: 15.188 ± 0.005 Å
• b: 5.728 ± 0.002 Å
• c: 18.462 ± 0.007 Å
• α: 90°
• β: 106.78 ± 0.005°
• γ: 90°
• Cell volume: 1537.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No