Information card for entry 7108428

Structure parameters

• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: [C@H]1(O)CCC=CCC[C@@H]1C(=O)NCc1ccccc1.[C@@H]1(O)CCC=CCC[C@H]1C(=O)NCc1ccccc1
• Title of publication: The first asymmetric ring-expansion carbonylation of meso-epoxides
• Authors of publication: Prasad Ganji; Hasim Ibrahim
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10138
• a: 16.6351 ± 0.0001 Å
• b: 4.84961 ± 0.00003 Å
• c: 17.47 ± 0.0001 Å
• α: 90°
• β: 101.355 ± 0.0006°
• γ: 90°
• Cell volume: 1381.78 ± 0.015 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No