Information card for entry 4116766

Structure parameters

• Chemical name: 2,2-Dihydroxy-3,5,7-trimethyl-1-azoniatricyclo[3.3.1.1 3,7]decane chloride
• Formula: C12 H22 Cl N O2
• Calculated formula: C12 H22 Cl N O2
• SMILES: [Cl-].OC1([NH+]2C[C@@]3(CC1(C)C[C@](C3)(C)C2)C)O
• Title of publication: Spontaneous, Millisecond Formation of a Twisted Amide from the Amino Acid, and the Crystal Structure of a Tetrahedral Intermediate
• Authors of publication: Anthony J. Kirby; Igor V. Komarov; Neil Feeder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7101 - 7102
• a: 7.8 ± 0.007 Å
• b: 13.441 ± 0.008 Å
• c: 12.494 ± 0.008 Å
• α: 90°
• β: 100 ± 0.06°
• γ: 90°
• Cell volume: 1290 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0984
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections: 0.1486
• Weighted residual factors for significantly intense reflections: 0.1222
• Goodness-of-fit parameter for all reflections: 1.32
• Goodness-of-fit parameter for significantly intense reflections: 1.341
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No