Information card for entry 4031755

Structure parameters

• Chemical name: (5R,6S)-(+)-N-(6-tert-butyl-1-formyl-4-thia-1,2- diazaspiro[4.5]dec-2-en-3-yl)acetamide
• Formula: C15 H25 N3 O2 S
• Calculated formula: C15 H25 N3 O2 S
• SMILES: N1(N=C(NC(=O)C)S[C@@]21[C@@H](CCCC2)C(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: 9.151 ± 0.001 Å
• b: 10.67 ± 0.001 Å
• c: 17.149 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.4 ± 0.3 ų
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No