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Information card for entry 4022750
Preview
Coordinates | 4022750.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 4,9a-dimethyl-1,2,3,3a,9,9a-hexahydropentaleno[1,2-b]indol-1,9-dione |
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Formula | C16 H15 N O2 |
Calculated formula | C16 H15 N O2 |
SMILES | O=C1c2c3c(n(c2[C@H]2[C@@]1(C(=O)CC2)C)C)cccc3.O=C1c2c3c(n(c2[C@@H]2[C@]1(C(=O)CC2)C)C)cccc3 |
Title of publication | Domino Carbocationic Rearrangement of α-[Bis(methylthio)methylene]alkyl-2-(3/2-indolyl)) Cyclopropyl Ketones |
Authors of publication | A. K. Yadav; S. Peruncheralathan; H. Ila; H. Junjappa |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 1388 - 1394 |
a | 14.782 ± 0.005 Å |
b | 9.962 ± 0.005 Å |
c | 17.144 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2524.6 ± 1.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0832 |
Residual factor for significantly intense reflections | 0.0579 |
Weighted residual factors for significantly intense reflections | 0.13 |
Weighted residual factors for all reflections included in the refinement | 0.1485 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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