Information card for entry 1555028

Structure parameters

• Formula: C15 H13 N O
• Calculated formula: C15 H13 N O
• SMILES: O=C1NC(c2c1cccc2)(C)c1ccccc1
• Title of publication: Facile Synthesis of Isoindolinones via Rh(III)-Catalyzed One-Pot Reaction of Benzamides, Ketones, and Hydrazines.
• Authors of publication: Zhang, Yan; Wang, Dahai; Cui, Sunliang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2494 - 2497
• a: 26.4383 ± 0.0016 Å
• b: 26.4383 ± 0.0016 Å
• c: 8.6956 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5263.8 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No