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Information card for entry 4131332
Preview
Coordinates | 4131332.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H20 O3 |
---|---|
Calculated formula | C15 H20 O3 |
SMILES | O=C1C[C@@]23[C@@](OC(=O)C3)([C@@]3([C@]1(C3)C)C)CC[C@@H]2C.O=C1C[C@]23[C@](OC(=O)C3)([C@]3([C@@]1(C3)C)C)CC[C@H]2C |
Title of publication | Synthesis of (-)-11-O-Debenzoyltashironin: Neurotrophic Sesquiterpenes Cause Hyperexcitation. |
Authors of publication | Ohtawa, Masaki; Krambis, Michael J.; Cerne, Rok; Schkeryantz, Jeffrey M.; Witkin, Jeffrey M.; Shenvi, Ryan A. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 28 |
Pages of publication | 9637 - 9644 |
a | 10.0498 ± 0.0015 Å |
b | 11.7372 ± 0.0017 Å |
c | 10.964 ± 0.0016 Å |
α | 90° |
β | 99.133 ± 0.004° |
γ | 90° |
Cell volume | 1276.9 ± 0.3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0405 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.0994 |
Weighted residual factors for all reflections included in the refinement | 0.1001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Diffraction radiation X-ray symbol | K-L~3~ |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4131332.html
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Users of the data should acknowledge the original authors of the
structural data.