Information card for entry 1547126

Structure parameters

• Formula: C18 H15 Cl N2 O
• Calculated formula: C18 H15 Cl N2 O
• SMILES: Clc1ccccc1Cc1c(OC)ccc(c1)c1ncccn1
• Title of publication: Ru-Catalyzed Meta-C-H Benzylation of Arenes with Toluene Derivatives.
• Authors of publication: Li, Bo; Fang, Sheng-Long; Huang, Dan-Ying; Shi, Bing-Feng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3950 - 3953
• a: 11.603 ± 0.0007 Å
• b: 7.704 ± 0.0007 Å
• c: 16.6899 ± 0.0011 Å
• α: 90°
• β: 95.102 ± 0.006°
• γ: 90°
• Cell volume: 1485.99 ± 0.19 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0633
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No