Information card for entry 7054751

Structure parameters

• Chemical name: 2-((4-methylpiperazin-1-yl)methyl)phenylboronic acid
• Formula: C12 H21 B N2 O3
• Calculated formula: C12 H21 B N2 O3
• SMILES: N1(Cc2ccccc2B(O)O)CCN(C)CC1.O
• 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: 12.87751 ± 0.00017 Å
• b: 10.18562 ± 0.00012 Å
• c: 10.36536 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.58 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No