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Information card for entry 4516748
Preview
Coordinates | 4516748.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H22 O5 |
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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 Å3 |
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 |
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