Information card for entry 7054748

Structure parameters

• Chemical name: 2-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)phenylboronic acid
• Formula: C18 H23 B N2 O3
• Calculated formula: C18 H23 B N2 O3
• SMILES: O(c1c(N2CCN(Cc3c(cccc3)B(O)O)CC2)cccc1)C
• 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: 12.1978 ± 0.0003 Å
• b: 19.2053 ± 0.0005 Å
• c: 15.5424 ± 0.0004 Å
• α: 90°
• β: 96 ± 0.003°
• γ: 90°
• Cell volume: 3621.05 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No