Information card for entry 4134010

Structure parameters

• Formula: C23 H20 N2 O2
• Calculated formula: C23 H20 N2 O2
• SMILES: c12ccccc1c1c(C(=O)N3C(CCC1=O)/C(=C/c1ccccc1)CC3)[nH]2
• Title of publication: Rhodacyclopentanones as Linchpins for the Atom Economical Assembly of Diverse Polyheterocycles.
• Authors of publication: Wang, Gang-Wei; Boyd, Olivia; Young, Tom A.; Bertrand, Sophie M.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 4
• Pages of publication: 1740 - 1745
• a: 10.1059 ± 0.0002 Å
• b: 14.1498 ± 0.0003 Å
• c: 14.8124 ± 0.0003 Å
• α: 64.5952 ± 0.0011°
• β: 86.5106 ± 0.0011°
• γ: 71.9003 ± 0.0012°
• Cell volume: 1812.14 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.01 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: 0.0655
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No