Information card for entry 7112742

Structure parameters

• Formula: C23 H13 Br N2 O
• Calculated formula: C23 H13 Br N2 O
• SMILES: c1(ccc(cc1)c1c(c2ccccc2)nnc2c1C(=O)c1c2cccc1)Br
• Title of publication: Direct beta-acylation of 2-arylidene-1,3-indandiones with acyl chlorides catalyzed by organophosphanes
• Authors of publication: Chia-Jui Lee; Chia-Ning Sheu; Cheng-Che Tsai; Zong-Ze Wu; Wenwei Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5304
• a: 10.1664 ± 0.0009 Å
• b: 11.6963 ± 0.0011 Å
• c: 17.6206 ± 0.0015 Å
• α: 92.092 ± 0.002°
• β: 106.72 ± 0.002°
• γ: 114.912 ± 0.002°
• Cell volume: 1789.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No