Information card for entry 4102679

Structure parameters

• Formula: C22 H17 N O
• Calculated formula: C22 H17 N O
• SMILES: O=c1n(C)c2c(c(c1c1ccccc1)c1ccccc1)cccc2
• Title of publication: Iridium-Catalyzed Annulation of N-Arylcarbamoyl Chlorides with Internal Alkynes
• Authors of publication: Tomohiro Iwai; Tetsuaki Fujihara; Jun Terao; Yasushi Tsuji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9602 - 9603
• a: 9.335 ± 0.005 Å
• b: 9.749 ± 0.005 Å
• c: 10.565 ± 0.005 Å
• α: 65.996 ± 0.019°
• β: 67.2 ± 0.02°
• γ: 79.05 ± 0.02°
• Cell volume: 809.1 ± 0.7 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No