Information card for entry 4516748

Structure parameters

• Formula: C14 H22 O5
• Calculated formula: C14 H22 O5
• SMILES: O1C2(OCC(C1)(C)C)C(=C(OC)C(=O)C[C@H]2C)OC
• Title of publication: Antroquinonol A: Scalable Synthesis and Preclinical Biology of a Phase 2 Drug Candidate.
• Authors of publication: Villaume, Matthew T.; Sella, Eran; Saul, Garrett; Borzilleri, Robert M.; Fargnoli, Joseph; Johnston, Kathy A.; Zhang, Haiying; Fereshteh, Mark P.; Dhar, T. G. Murali; Baran, Phil S.
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 27 - 31
• a: 5.9867 ± 0.0007 Å
• b: 13.6517 ± 0.0015 Å
• c: 8.5379 ± 0.0009 Å
• α: 90°
• β: 97.16 ± 0.006°
• γ: 90°
• Cell volume: 692.35 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No