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Information card for entry 4111930
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Coordinates | 4111930.cif |
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Original paper (by DOI) | HTML |
Common name | Carvone-epoxyaziridine |
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Chemical name | (1aS,4S,5aS)-1a-methyl-4-(2R)-2-methyl-1-[(4-methylphenyl) sulfonyl]aziran-2-ylperhydro-1-benzoxiren-2-one |
Formula | C17 H21 N O4 S |
Calculated formula | C17 H21 N O4 S |
SMILES | S(=O)(=O)(N1[C@@]([C@@H]2C[C@H]3O[C@]3(C(=O)C2)C)(C1)C)c1ccc(cc1)C |
Title of publication | Chemistry of Tetrathiomolybdate: Aziridine Ring Opening Reactions and Facile Synthesis of Interesting Sulfur Heterocycles |
Authors of publication | Devarajulu Sureshkumar; Srinivasa Murthy Koutha; Srinivasan Chandrasekaran |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 12760 - 12761 |
a | 8.4144 ± 0.0005 Å |
b | 13.3381 ± 0.0008 Å |
c | 15.0488 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1688.96 ± 0.17 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0306 |
Residual factor for significantly intense reflections | 0.0291 |
Weighted residual factors for significantly intense reflections | 0.0805 |
Weighted residual factors for all reflections included in the refinement | 0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4111930.html
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