Information card for entry 2020701

Structure parameters

• Chemical name: {4-[(Butylamino)(diethoxyphosphoryl)methyl]phenyl}boronic acid monohydrate
• Formula: C15 H29 B N O6 P
• Calculated formula: C15 H29 B N O6 P
• SMILES: P(=O)(OCC)(OCC)C(NCCCC)c1ccc(B(O)O)cc1.O
• 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: 8.437 ± 0.0002 Å
• b: 23.5403 ± 0.0004 Å
• c: 10.3281 ± 0.0002 Å
• α: 90°
• β: 98.1871 ± 0.0007°
• γ: 90°
• Cell volume: 2030.35 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1715
• 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