Information card for entry 1545885

Structure parameters

• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• SMILES: O=C1[C@]2([C@@](CCC1)(CC(=O)CC2)C=C)CCC=C
• Title of publication: Asymmetric Synthesis of Carbocyclic Propellanes.
• Authors of publication: Schneider, Lisa M.; Schmiedel, Volker M.; Pecchioli, Tommaso; Lentz, Dieter; Merten, Christian; Christmann, Mathias
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 8.0035 ± 0.0007 Å
• b: 9.1507 ± 0.0008 Å
• c: 9.4828 ± 0.0008 Å
• α: 90°
• β: 98.897 ± 0.003°
• γ: 90°
• Cell volume: 686.14 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No