Information card for entry 1556255

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O1[C@H]2OC(=O)[C@H]3[C@]42[C@@](CC1=O)(CC([C@@H]4CC3)(C)C)C.O1[C@@H]2OC(=O)[C@@H]3[C@@]42[C@](CC1=O)(CC([C@H]4CC3)(C)C)C
• Title of publication: An approach to a bislactone skeleton: a scalable total synthesis of (±)-penifulvin A.
• Authors of publication: Das, Dipendu; Kant, Ruchir; Chakraborty, Tushar Kanti
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2618 - 2621
• a: 10.504 ± 0.009 Å
• b: 12.325 ± 0.012 Å
• c: 21.276 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2754 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.3384
• Weighted residual factors for all reflections included in the refinement: 0.3417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No