Information card for entry 4034921

Structure parameters

• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: c1ccc2c(n1)n(cc2)c1ccccc1CNc1ccc(cc1)OC
• Title of publication: Ru(II)-Catalyzed C-H Aminocarbonylation of N-(Hetero)aryl-7-azaindoles with Isocyanates.
• Authors of publication: Jeong, Taejoo; Lee, Suk Hun; Chun, Rina; Han, Sangil; Han, Sang Hoon; Jeon, Yeong Uk; Park, Jihye; Yoshimitsu, Takehiko; Mishra, Neeraj Kumar; Kim, In Su
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4641 - 4649
• a: 6.94 ± 0.0002 Å
• b: 9.9344 ± 0.0002 Å
• c: 13.3649 ± 0.0003 Å
• α: 103.329 ± 0.0013°
• β: 90.5132 ± 0.0013°
• γ: 109.293 ± 0.0012°
• Cell volume: 842.62 ± 0.04 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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 all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No