Information card for entry 7054747

Structure parameters

• Chemical name: 2-((4-phenylpiperazin-1-yl)methyl)phenylboronic acid
• Formula: C17 H21 B N2 O2
• Calculated formula: C17 H21 B N2 O2
• SMILES: OB(O)c1c(CN2CCN(c3ccccc3)CC2)cccc1
• 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: 13.3088 ± 0.0002 Å
• b: 6.012 ± 0.0001 Å
• c: 19.833 ± 0.0002 Å
• α: 90°
• β: 108.647 ± 0.0014°
• γ: 90°
• Cell volume: 1503.59 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No