Information card for entry 4029651

Structure parameters

• Formula: C15 H16 N2 O
• Calculated formula: C15 H16 N2 O
• SMILES: O=c1n2c3ccccc3cc2cc([nH]1)C(C)(C)C
• Title of publication: Rh(III)-Catalyzed C-H Activation/Cyclization of Indoles and Pyrroles: Divergent Synthesis of Heterocycles.
• Authors of publication: Zhang, Yan; Zheng, Jing; Cui, Sunliang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6490 - 6500
• a: 9.0763 ± 0.0005 Å
• b: 12.2352 ± 0.0005 Å
• c: 12.0706 ± 0.0007 Å
• α: 90°
• β: 107.042 ± 0.006°
• γ: 90°
• Cell volume: 1281.59 ± 0.12 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No