Information card for entry 4031753

Structure parameters

• Chemical name: N-(1-Acetyl-6-methyl-4-thia-1,2-diaza-spiro[4.5]dec-2-en-3-yl)-acetamide
• Formula: C25.5 H41 N6 O4.5 S2
• Calculated formula: C25.5 H41 N6 O4.5 S2
• 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: 26.012 ± 0.001 Å
• b: 7.214 ± 0.001 Å
• c: 20.211 ± 0.001 Å
• α: 90°
• β: 128.649 ± 0.001°
• γ: 90°
• Cell volume: 2962 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No