Information card for entry 4027515

Structure parameters

• Chemical name: 14-Carbamoyl-7-azadispiro[5.1.5.2]pentadecane-7-oxyl monohydrate
• Formula: C15 H27 N2 O3
• Calculated formula: C15 H27 N2 O3
• SMILES: O=[N]1C2(C(CC31CCCCC3)C(=O)N)CCCCC2.O
• Title of publication: Synthesis of 2,5-Bis(spirocyclohexane)-Substituted Nitroxides of Pyrroline and Pyrrolidine Series, Including Thiol-Specific Spin Label: An Analogue of MTSSL with Long Relaxation Time
• Authors of publication: Igor A. Kirilyuk; Yuliya F. Polienko; Olesya A. Krumkacheva; Rodion K. Strizhakov; Yurii V. Gatilov; Igor A. Grigor'ev; Elena G. Bagryanskaya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8016 - 8027
• a: 6.6265 ± 0.0003 Å
• b: 20.2553 ± 0.0009 Å
• c: 11.5994 ± 0.0005 Å
• α: 90°
• β: 103.759 ± 0.002°
• γ: 90°
• Cell volume: 1512.22 ± 0.12 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No