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Information card for entry 4022935
Preview
Coordinates | 4022935.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-Cyclohexylmethyl-8-methyl-2,3,10,10a-tetrahydro-1H-pyrrolo[1,2-b] [1,2]benzothiazine 5,5-dioxide |
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Formula | C19 H27 N O2 S |
Calculated formula | C19 H27 N O2 S |
SMILES | S1(=O)(=O)N2CC[C@H]([C@@H]2Cc2c1ccc(c2)C)CC1CCCCC1.S1(=O)(=O)N2CC[C@@H]([C@H]2Cc2c1ccc(c2)C)CC1CCCCC1 |
Title of publication | Pyrrolidine and Piperidine Formation via Copper(II) Carboxylate-Promoted Intramolecular Carboamination of Unactivated Olefins: Diastereoselectivity and Mechanism |
Authors of publication | Eric S. Sherman; Peter H. Fuller; Dhanalakshmi Kasi; Sherry R. Chemler |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2007 |
Journal volume | 72 |
Pages of publication | 3896 - 3905 |
a | 11.0885 ± 0.0013 Å |
b | 6.3626 ± 0.0008 Å |
c | 25.563 ± 0.003 Å |
α | 90° |
β | 100.547 ± 0.005° |
γ | 90° |
Cell volume | 1773.1 ± 0.4 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0604 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.0872 |
Weighted residual factors for all reflections included in the refinement | 0.0961 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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