Information card for entry 2020702

Structure parameters

• Chemical name: {4-[(Diethoxyphosphoryl)(4-nitroanilino)methyl]phenyl}boronic acid
• Formula: C17 H22 B N2 O7 P
• Calculated formula: C17 H22 B N2 O7 P
• SMILES: P(=O)(OCC)(OCC)C(Nc1ccc(N(=O)=O)cc1)c1ccc(B(O)O)cc1
• Title of publication: Two closely related {4-[(<i>N</i>-substituted amino)(diethoxyphosphoryl)methyl]phenyl}boronic acids
• Authors of publication: Zhang, Rui; Zhang, Yundi; Ge, Chunhua; Miao, Jinpeng; Zhang, Xiangdong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 57 - 60
• a: 10.259 ± 0.0008 Å
• b: 14.5721 ± 0.0014 Å
• c: 27.577 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4122.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.117
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes