Information card for entry 1545886

Structure parameters

• Formula: C19 H19 Br O3
• Calculated formula: C19 H19 Br O3
• SMILES: [C@]123CC[C@H](C[C@]1(CCC2=O)C=CC3)OC(=O)c1ccc(cc1)Br
• 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: 7.3483 ± 0.0004 Å
• b: 12.121 ± 0.0007 Å
• c: 18.3918 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1638.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No