Information card for entry 7054749

Structure parameters

• Chemical name: 2-((4-(2,3-dichlorophenyl)piperazin-1-yl)methyl)phenylboronic acid
• Formula: C17 H19 B Cl2 N2 O2
• Calculated formula: C17 H19 B Cl2 N2 O2
• SMILES: Clc1c(N2CCN(Cc3c(cccc3)B(O)O)CC2)cccc1Cl
• 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: 7.9155 ± 0.0004 Å
• b: 10.313 ± 0.0004 Å
• c: 11.8333 ± 0.0007 Å
• α: 88.456 ± 0.004°
• β: 72.897 ± 0.005°
• γ: 69.37 ± 0.004°
• Cell volume: 860.88 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No