Information card for entry 1557869

Structure parameters

• Formula: C14 H17 Br O4
• Calculated formula: C14 H17 Br O4
• SMILES: Brc1c(cc(C(C)(C)C)cc1C(=O)OC)C(=O)OC
• Title of publication: Synthesis and properties of hypervalent electron-rich pentacoordinate nitrogen compounds
• Authors of publication: Yan, Chenting; Takeshita, Masato; Nakatsuji, Jun-ya; Kurosaki, Akihiro; Sato, Kaoko; Shang, Rong; Nakamoto, Masaaki; Yamamoto, Yohsuke; Adachi, Yohei; Furukawa, Ko; Kishi, Ryohei; Nakano, Masayoshi
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 5082 - 5088
• a: 21.874 ± 0.005 Å
• b: 15.366 ± 0.003 Å
• c: 8.915 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2996.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No