Information card for entry 4123249

Structure parameters

• Formula: C10 H15 N O
• Calculated formula: C10 H15 N O
• SMILES: O=C1C2(C[C@H]3CN1C[C@@H](C2)C3)C
• Title of publication: The Most Reactive Amide As a Transition-State Mimic For cis-trans Interconversion.
• Authors of publication: Komarov, Igor V.; Yanik, Stanislav; Ishchenko, Aleksandr Yu; Davies, John E.; Goodman, Jonathan M.; Kirby, Anthony J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 926 - 930
• a: 12.744 ± 0.002 Å
• b: 6.6351 ± 0.0009 Å
• c: 10.4218 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 881.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No