Information card for entry 1559673

Structure parameters

• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: c12cc3ccccc3n2cccc1C(=O)OC
• Title of publication: A pyrone remodeling strategy to access diverse heterocycles: application to the synthesis of fascaplysin natural products.
• Authors of publication: Palani, Vignesh; Perea, Melecio A.; Gardner, Kristen E.; Sarpong, Richmond
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1528 - 1534
• a: 5.0451 ± 0.0001 Å
• b: 13.6147 ± 0.0003 Å
• c: 15.6358 ± 0.0003 Å
• α: 90°
• β: 93.956 ± 0.002°
• γ: 90°
• Cell volume: 1071.43 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No