Information card for entry 1559675

Structure parameters

• Formula: C21 H15 N O2
• Calculated formula: C21 H15 N O2
• SMILES: c1ccc2C(=O)OCC(c3ccccc3)c3c4ccccc4n1c23
• 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: 10.184 ± 0.0003 Å
• b: 11.0563 ± 0.0003 Å
• c: 14.3733 ± 0.0003 Å
• α: 69.266 ± 0.002°
• β: 87.583 ± 0.002°
• γ: 89.765 ± 0.002°
• Cell volume: 1512.13 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No