Information card for entry 1559009

Structure parameters

• Formula: C23 H15 Br O2
• Calculated formula: C23 H15 Br O2
• SMILES: Brc1cc2c(cc1)C1(C(=O)C=C2)c2ccccc2c2cc(OC)ccc12
• Title of publication: Two-in-One Strategy for Fluorene-Based Spirocycles via Pd(0)-Catalyzed Spiroannulation of o-Iodobiaryls with Bromonaphthols
• Authors of publication: Tan, Bojun; Liu, Long; Zheng, Huayu; Cheng, Tianyi; Zhu, Dianhu; Yang, Xiaofeng; Luan, Xinjun
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 8.218 ± 0.005 Å
• b: 12.135 ± 0.007 Å
• c: 18.051 ± 0.01 Å
• α: 90°
• β: 98.865 ± 0.01°
• γ: 90°
• Cell volume: 1778.6 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1824
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No