Information card for entry 7055266

Structure parameters

• Formula: C17 H22 N2 O3
• Calculated formula: C17 H22 N2 O3
• SMILES: O(C)C(=O)C12CCC(CC1)(CC2)C(=O)N(c1ccncc1)C
• Title of publication: Facile solvolysis of a surprisingly twisted tertiary amide
• Authors of publication: Bloomfield, Aaron J.; Chaudhuri, Subhajyoti; Mercado, Brandon Q.; Batista, Victor S.; Crabtree, Robert H.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 1974
• a: 7.1666 ± 0.0008 Å
• b: 10.518 ± 0.0012 Å
• c: 20.8 ± 0.003 Å
• α: 75.729 ± 0.005°
• β: 82.329 ± 0.006°
• γ: 82.895 ± 0.006°
• Cell volume: 1499.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No