Information card for entry 4518979

Structure parameters

• Formula: C20 H17 N O2
• Calculated formula: C20 H17 N O2
• SMILES: O=C1N(c2ccccc2)[C@@]2([C@@H](c3ccccc3)C(=O)C=C2)CC1.O=C1N(c2ccccc2)[C@]2([C@H](c3ccccc3)C(=O)C=C2)CC1
• Title of publication: Convergent Azaspirocyclization of Bromoarenes with N-Tosylhydrazones by a Palladium Catalyst
• Authors of publication: Yanagimoto, Aika; Uwabe, Yota; Wu, Qikun; Muto, Kei; Yamaguchi, Junichiro
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10429 - 10435
• a: 11.5675 ± 0.0011 Å
• b: 15.2858 ± 0.0015 Å
• c: 18.2662 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3229.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No