Information card for entry 7054750

Structure parameters

• Chemical name: 2-((4-(4-nitrophenyl)piperazin-1-yl)methyl)phenylboronic acid
• Formula: C17 H20 B N3 O4
• Calculated formula: C17 H20 B N3 O4
• SMILES: OB(O)c1ccccc1CN1CCN(CC1)c1ccc(N(=O)=O)cc1
• Title of publication: Piperazine derivatives of boronic acids ‒ potential bifunctional biologically active compounds
• Authors of publication: Adamczyk-Woźniak, Agnieszka; Czerwińska, Karolina; Madura, Izabela D.; Matuszewska, Alicja; Sporzyński, Andrzej; Żubrowska-Zembrzuska, Anna
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4308
• a: 10.32568 ± 0.00006 Å
• b: 9.10656 ± 0.0001 Å
• c: 18.03844 ± 0.00012 Å
• α: 90°
• β: 90.7068 ± 0.0006°
• γ: 90°
• Cell volume: 1696.05 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No