Information card for entry 4118777

Structure parameters

• Formula: C18 H25 N O5
• Calculated formula: C18 H25 N O5
• SMILES: C1(CCCCC1)(COC(=O)C)O/N=C/c1c(cccc1OC)OC
• Title of publication: Catalytic Functionalization of Unactivated sp3 C-H Bonds viaexo-Directing Groups: Synthesis of Chemically Differentiated 1,2-Diols
• Authors of publication: Zhi Ren; Fanyang Mo; Guangbin Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16991 - 16994
• a: 29.976 ± 0.004 Å
• b: 7.7137 ± 0.0011 Å
• c: 7.5088 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1736.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No