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Information card for entry 4027715
Preview
Coordinates | 4027715.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (3RS,3aSR,8aRS)-1-benzyl-3-phenyloctahydrocyclohepta[b]pyrrol-4(1H)-one |
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Formula | C22 H25 N O |
Calculated formula | C22 H25 N O |
SMILES | N1(C[C@@H]([C@H]2C(=O)CCCC[C@H]12)c1ccccc1)Cc1ccccc1.N1(C[C@H]([C@@H]2C(=O)CCCC[C@@H]12)c1ccccc1)Cc1ccccc1 |
Title of publication | Highly Stereoselective and Scalable Synthesis of trans-Fused Octahydrocyclohepta[b]pyrrol-4(1H)-ones via the Aza-Cope-Mannich Rearrangement in Racemic and Enantiopure Forms |
Authors of publication | Dmitry S. Belov; Evgeny R. Lukyanenko; Alexander V. Kurkin; Marina A. Yurovskaya |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2012 |
Journal volume | 77 |
Pages of publication | 10125 - 10134 |
a | 17.469 ± 0.004 Å |
b | 5.6816 ± 0.0013 Å |
c | 19.972 ± 0.004 Å |
α | 90° |
β | 115.9 ± 0.02° |
γ | 90° |
Cell volume | 1783.2 ± 0.7 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1908 |
Residual factor for significantly intense reflections | 0.057 |
Weighted residual factors for significantly intense reflections | 0.1015 |
Weighted residual factors for all reflections included in the refinement | 0.1462 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.808 |
Diffraction radiation wavelength | 0.56085 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.