Information card for entry 4134008

Structure parameters

• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: O=C1N2[C@@]3([C@H](N1Cc1ccccc1)[C@H](CC3=O)C)Cc1c2cccc1.O=C1N2[C@]3([C@@H](N1Cc1ccccc1)[C@@H](CC3=O)C)Cc1c2cccc1
• 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: 11.7287 ± 0.0006 Å
• b: 11.3446 ± 0.0006 Å
• c: 12.7178 ± 0.0007 Å
• α: 90°
• β: 97.519 ± 0.003°
• γ: 90°
• Cell volume: 1677.65 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No