Information card for entry 2243885

Structure parameters

• Chemical name: 2-(2,6-Diisopropylbenzene)-<i>N</i>,<i>N</i>-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine
• Formula: C27 H46 N2
• Calculated formula: C27 H46 N2
• SMILES: N1(C(N(CC)CC)C2(CC1(C)C)CCCCC2)c1c(cccc1C(C)C)C(C)C
• Title of publication: Crystal structure of 2-(2,6-diisopropylphenyl)-<i>N</i>,<i>N</i>-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine: a diethylamine adduct of a cyclic(alkyl)(amino)carbene (CAAC)
• Authors of publication: Naumann, Roxanne A.; Ziller, Joseph W.; Liberman-Martin, Allegra L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 12.3319 ± 0.0011 Å
• b: 14.4082 ± 0.0013 Å
• c: 13.6155 ± 0.0012 Å
• α: 90°
• β: 96.4589 ± 0.0016°
• γ: 90°
• Cell volume: 2403.9 ± 0.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 3
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes