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Information card for entry 4031756
Preview
Coordinates | 4031756.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (5S,6S)-(+)-N-(6-tert-butyl-1-formyl-4-thia-1,2- diazaspiro[4.5]dec-2-en-3-yl)acetamide |
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Formula | C15 H25 N3 O2 S |
Calculated formula | C15 H25 N3 O2 S |
SMILES | N1(N=C(NC(=O)C)S[C@@]21CCCC[C@H]2C(C)(C)C)C(=O)C |
Title of publication | The Anancomeric Character of the Pharmacophore 1,3,4-Thiadiazoline Framework in Chiral Spiro-Cyclohexyl Derivatives: Effects on Stereochemistry and Spiro-Junction Lability. Thermodynamic Aspects. |
Authors of publication | Menta, Sergio; Carradori, Simone; Secci, Daniela; Faggi, Cristina; Mannina, Luisa; Cirilli, Roberto; Pierini, Marco |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 24 |
Pages of publication | 11932 - 11940 |
a | 9.602 ± 0.001 Å |
b | 11.794 ± 0.001 Å |
c | 15.017 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1700.6 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0537 |
Residual factor for significantly intense reflections | 0.0387 |
Weighted residual factors for significantly intense reflections | 0.1001 |
Weighted residual factors for all reflections included in the refinement | 0.1133 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/4031756.html
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Users of the data should acknowledge the original authors of the
structural data.