Information card for entry 4514865

Structure parameters

• Formula: C17 H13 Br O3
• Calculated formula: C17 H13 Br O3
• SMILES: c1cccc2c1C(C(=C2)c1ccc(cc1)Br)(C(=O)OC)O
• Title of publication: Selective Vinylogous Reactivity of Carbene Intermediate in Gold-Catalyzed Alkyne Carbocyclization: Synthesis of Indenols
• Authors of publication: Zhang, Cheng; Li, Hongli; Pei, Chao; Qiu, Lihua; Hu, Wenhao; Bao, Xiaoguang; Xu, Xinfang
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 2440
• a: 10.7383 ± 0.0006 Å
• b: 18.1542 ± 0.0008 Å
• c: 7.5303 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1468 ± 0.13 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No