Information card for entry 4024327

Structure parameters

• Common name: methyl phomopsenonate
• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O=C1[C@H]([C@@H]2[C@@]3(C[C@@]4([C@H]([C@@H]3C1)C(CC4)(C)C)C)[C@H](CC2)C(=O)OC)C
• Title of publication: Biosynthetic Gene-Based Secondary Metabolite Screening: A New Diterpene, Methyl Phomopsenonate, from the FungusPhomopsis amygdali
• Authors of publication: Tomonobu Toyomasu; Akane Kaneko; Tetsuo Tokiwano; Yuya Kanno; Yuri Kanno; Rie Niida; Shigeyoshi Miura; Taiki Nishioka; Chiho Ikeda; Wataru Mitsuhashi; Tohru Dairi; Tomikazu Kawano; Hideaki Oikawa; Nobuo Kato; Takeshi Sassa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1541 - 1548
• a: 8.9881 ± 0.0007 Å
• b: 13.7561 ± 0.001 Å
• c: 14.6616 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1812.8 ± 0.2 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0245
• Weighted residual factors for all reflections included in the refinement: 0.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No