Information card for entry 1551585

Structure parameters

• Formula: C22 H32 N2 O2
• Calculated formula: C22 H32 N2 O2
• SMILES: c1(c(cc(cc1C)C)CN(C)CCN(Cc1c(c(cc(c1)C)C)O)C)O
• Title of publication: Synthesis and Crystal Structure of <i>N,N</i>′-Bis(2-hydroxy-3,5-dimethylbenzyl)-<i>N,N</i>′-dimethyl-1,2-ethanediamine
• Authors of publication: MIKURIYA, Masahiro; MATSUSHIMA, Iyo; HANAMOTO, Yukiko; YOSHIOKA, Daisuke
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2017
• Journal volume: 33
• Journal issue: 0
• Pages of publication: 1
• a: 17.319 ± 0.003 Å
• b: 9.7041 ± 0.0017 Å
• c: 13.352 ± 0.002 Å
• α: 90°
• β: 114.032 ± 0.003°
• γ: 90°
• Cell volume: 2049.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No