Information card for entry 4028080

Structure parameters

• Chemical name: (3aS,4aS,5R,8S,8aR,9R,9aS)-3a-allyl-9-hydroxy-2,2-dimethyl-4a,5,8,8a,9,9a- hexahydro-5,8-methanonaphtho[2,3-d][1,3]dioxol-4(3aH)-one
• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O1[C@]2([C@@H](OC1(C)C)[C@H](O)[C@@H]1[C@@H]3C=C[C@H]([C@@H]1C2=O)C3)CC=C
• Title of publication: Concise Approach to the Carbocyclic Core of the Naturally Occurring Sphingomyelinase Inhibitor Scyphostatin
• Authors of publication: Goverdhan Mehta; Nagi Reddy Modugu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3367 - 3373
• a: 8.2706 ± 0.0004 Å
• b: 11.4435 ± 0.0005 Å
• c: 16.388 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1551.04 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No