Information card for entry 4514419

Structure parameters

• Formula: C12 H10 I N O
• Calculated formula: C12 H10 I N O
• SMILES: Ic1c(C(O)c2ncccc2)cccc1
• Title of publication: Chirality-Economy Catalysis: Asymmetric Transfer Hydrogenation of Ketones by Ru-Catalysts of Minimal Stereogenicity
• Authors of publication: Chen, Fumin; He, Dongxu; Chen, Li; Chang, Xiaoyong; Wang, David Zhigang; Xu, Chen; Xing, Xiangyou
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 5562
• a: 16.093 ± 0.0013 Å
• b: 9.8036 ± 0.0006 Å
• c: 6.9586 ± 0.0006 Å
• α: 90°
• β: 93.02 ± 0.002°
• γ: 90°
• Cell volume: 1096.33 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No