Information card for entry 2219081

Structure parameters

• Chemical name: 8-Methyl-4-morpholinoethyl-1-thia-4-azaspiro[4.5]decan-3-one
• Formula: C15 H26 N2 O2 S
• Calculated formula: C15 H26 N2 O2 S
• SMILES: S1CC(=O)N(C21CCC(CC2)C)CCN1CCOCC1
• Title of publication: 8-Methyl-4-morpholinoethyl-1-thia-4-azaspiro[4.5]decan-3-one
• Authors of publication: Akkurt, Mehmet; Yalçın, Şerife Pınar; Klip, Nalan Terzioğlu; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1572 - o1573
• a: 7.8629 ± 0.0004 Å
• b: 10.5239 ± 0.0006 Å
• c: 10.8252 ± 0.0006 Å
• α: 94.974 ± 0.005°
• β: 106.378 ± 0.005°
• γ: 107.169 ± 0.004°
• Cell volume: 806.89 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes