Information card for entry 7112743

Structure parameters

• Formula: C26 H15 N3 O2
• Calculated formula: C26 H15 N3 O2
• SMILES: c1(ccc(cc1)c1c2c3cccc4c3c(ccc4)c2nnc1c1ccccc1)N(=O)=O
• 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: 8.1355 ± 0.001 Å
• b: 9.9649 ± 0.0011 Å
• c: 12.9125 ± 0.0016 Å
• α: 70.085 ± 0.007°
• β: 83.705 ± 0.009°
• γ: 84.108 ± 0.008°
• Cell volume: 975.9 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No