Information card for entry 4027516

Structure parameters

• Chemical name: 14R(S),15R(S)-14,15-dicyano-7-azadispiro[5.1.5.2]pentadecane-7-oxyl
• Formula: C16 H22 N3 O
• Calculated formula: C16 H22 N3 O
• SMILES: O=[N]1C2([C@H]([C@@H](C31CCCCC3)C#N)C#N)CCCCC2.O=[N]1C2([C@@H]([C@H](C31CCCCC3)C#N)C#N)CCCCC2
• 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: 9.2386 ± 0.0008 Å
• b: 24.0533 ± 0.0017 Å
• c: 6.5901 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No