Information card for entry 7112741

Structure parameters

• Formula: C22 H13 N O5
• Calculated formula: C22 H13 N O5
• SMILES: c1(ccc(cc1)C(=C\1c2ccccc2OC1=O)\C(=O)c1ccccc1)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: 9.4489 ± 0.0008 Å
• b: 13.8295 ± 0.0013 Å
• c: 15.1615 ± 0.0012 Å
• α: 110.428 ± 0.004°
• β: 104.078 ± 0.004°
• γ: 100.733 ± 0.004°
• Cell volume: 1718.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1243
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No