Information card for entry 4028081

Structure parameters

• Chemical name: (1S*,2R*,4R*,8R*,9S*,10S*,11R*)-9-hydroxy-6,6-dimethyl-8-(prop-2-en-1-yl)- 5,7-dioxatetracyclo[9.2.1.0^2,10^.0^4,8^]tetradec-12-en-3-one
• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O1C(O[C@@H]2C(=O)[C@@H]3[C@H]([C@@H](O)[C@]12CC=C)[C@H]1C[C@@H]3C=C1)(C)C.O1C(O[C@H]2C(=O)[C@H]3[C@@H]([C@H](O)[C@@]12CC=C)[C@@H]1C[C@H]3C=C1)(C)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: 28.465 ± 0.014 Å
• b: 16.248 ± 0.003 Å
• c: 23.16 ± 0.03 Å
• α: 90°
• β: 122.23 ± 0.05°
• γ: 90°
• Cell volume: 9061 ± 14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2131
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No