Information card for entry 4129382

Structure parameters

• Formula: C25 H17 Br O
• Calculated formula: C25 H17 Br O
• SMILES: BrC1=Cc2ccccc2[C@]2(C1=O)c1ccccc1C(=C2c1ccccc1)C
• Title of publication: Asymmetric Dearomatization of Naphthols via a Rh-Catalyzed C(sp²)-H Functionalization/Annulation Reaction.
• Authors of publication: Zheng, Jun; Wang, Shao-Bo; Zheng, Chao; You, Shu-Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 15
• Pages of publication: 4880 - 4883
• a: 14.7015 ± 0.0017 Å
• b: 8.9613 ± 0.001 Å
• c: 15.8849 ± 0.0018 Å
• α: 90°
• β: 114.88 ± 0.002°
• γ: 90°
• Cell volume: 1898.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No