Information card for entry 1556158

Structure parameters

• Common name: Mycrophyllandiolide
• Formula: C20 H20 O6
• Calculated formula: C20 H20 O6
• SMILES: C12=C(CC[C@@]34C(=O)O[C@@H](c5cocc5)C[C@]3(C)[C@H]4/C=C\[C@@H]2O)COC1=O
• Title of publication: Microphyllandiolide, a new diterpene with an unprecedented skeleton from Salvia microphylla.
• Authors of publication: Bautista, Elihú; Toscano, Rubén Alfredo; Ortega, Alfredo
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 3210 - 3213
• a: 10.0241 ± 0.0004 Å
• b: 10.2749 ± 0.0004 Å
• c: 16.6432 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.19 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No