Information card for entry 4027517

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O1C(=C2C=CN(C(=O)OCC)C=C2)C(=CC1=O)C
• Title of publication: Intramolecular Cyclization Manifolds of 4-Alkylpyridines Bearing Ambiphilic Side Chains: Construction of Spirodihydropyridines or Benzylic Cyclization via Anhydrobase Intermediates
• Authors of publication: Sharavathi G. Parameswarappa; F. Christopher Pigge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8038 - 8048
• a: 7.3151 ± 0.0008 Å
• b: 7.761 ± 0.0009 Å
• c: 11.2261 ± 0.0012 Å
• α: 110.235 ± 0.005°
• β: 93.78 ± 0.005°
• γ: 93.453 ± 0.005°
• Cell volume: 594.35 ± 0.12 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: 0.0993
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.391
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No