Information card for entry 4031754

Structure parameters

• Chemical name: N-(1-Acetyl-7-methyl-4-thia-1,2-diaza-spiro[4.5]dec-2-en-3-yl)-acetamide
• Formula: C12 H19 N3 O2 S
• Calculated formula: C12 H19 N3 O2 S
• SMILES: N1(N=C(NC(=O)C)S[C@]21C[C@H](CCC2)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: 8.058 ± 0.001 Å
• b: 14.09 ± 0.001 Å
• c: 12.214 ± 0.001 Å
• α: 90°
• β: 92.584 ± 0.002°
• γ: 90°
• Cell volume: 1385.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No