Information card for entry 7152749

Structure parameters

• Formula: C17 H13 N O4
• Calculated formula: C17 H13 N O4
• SMILES: O=C1C=CC2(OC(=O)C(=C)N(C2=O)Cc2ccccc2)C=C1
• Title of publication: A hypervalent iodine-mediated spirocyclization of 2-(4-hydroxybenzamido)acrylates - unexpected formation of δ-spirolactones.
• Authors of publication: Hempel, Christian; Weckenmann, Nicole M.; Maichle-Moessmer, C; Nachtsheim, Boris J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 47
• Pages of publication: 9325 - 9329
• a: 20.8667 ± 0.0004 Å
• b: 5.2047 ± 0.0001 Å
• c: 26.1797 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2843.24 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No