Information card for entry 4134014

Structure parameters

• Formula: C27 H22 N2 O2
• Calculated formula: C27 H22 N2 O2
• SMILES: O=C1N([C@H]2[C@@]3(N1c1c(C3)cccc1)C(=O)[C@H]1[C@@H]2Cc2c1cccc2)Cc1ccccc1.O=C1N([C@@H]2[C@]3(N1c1c(C3)cccc1)C(=O)[C@@H]1[C@H]2Cc2c1cccc2)Cc1ccccc1
• 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: 10.2646 ± 0.0004 Å
• b: 10.6815 ± 0.0004 Å
• c: 18.9544 ± 0.0006 Å
• α: 90°
• β: 101.145 ± 0.002°
• γ: 90°
• Cell volume: 2038.99 ± 0.13 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: 0.0665
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No