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Information card for entry 4128752
Preview
Coordinates | 4128752.cif |
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Original paper (by DOI) | HTML |
Formula | C11.5 H15.5 Cl1.5 O4.5 |
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Calculated formula | C11.5 H15.5 Cl1.5 O4.5 |
SMILES | ClC(Cl)Cl.O1[C@@]2(C)C(=CC(=O)C([C@H]2CC1=O)(C)C)O.O |
Title of publication | Total Synthesis of (+)-Granatumine A and Related Bislactone Limonoid Alkaloids via a Pyran to Pyridine Interconversion. |
Authors of publication | Schuppe, Alexander W.; Zhao, Yizhou; Liu, Yannan; Newhouse, Timothy R. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 23 |
Pages of publication | 9191 - 9196 |
a | 9.1874 ± 0.0002 Å |
b | 13.9904 ± 0.0002 Å |
c | 20.1638 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2591.76 ± 0.08 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0353 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0827 |
Weighted residual factors for all reflections included in the refinement | 0.0842 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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