Information card for entry 4023811

Structure parameters

• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: N(C1=C(C(=O)c2ccccc12)C(=O)O)c1ccc(cc1)C
• Title of publication: Enamino Derivatives of 1,3-Dioxoindane-2-carboxylic Acid
• Authors of publication: Elizabeth Malamidou-Xenikaki; Spyros Spyroudis; Maria Tsanakopoulou; Harald Krautscheid
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8392 - 8397
• a: 4.8667 ± 0.0006 Å
• b: 11.706 ± 0.001 Å
• c: 12.471 ± 0.002 Å
• α: 108.51 ± 0.01°
• β: 94.1 ± 0.01°
• γ: 95.96 ± 0.01°
• Cell volume: 666 ± 0.1 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: 0.0519
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No