Information card for entry 1562346

Structure parameters

• Chemical name: [2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol
• Formula: C20 H36 N2 O2
• Calculated formula: C20 H36 N2 O2
• SMILES: c1(c(N(CCC)CCC)cc(c(c1)N(CCC)CCC)CO)CO
• Title of publication: [2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol
• Authors of publication: Schmitt, Volker; Holzmann, Gideon; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 4
• Pages of publication: x210443
• a: 8.2294 ± 0.0004 Å
• b: 8.4573 ± 0.0005 Å
• c: 14.0115 ± 0.0007 Å
• α: 90°
• β: 93.974 ± 0.004°
• γ: 90°
• Cell volume: 972.83 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes