Information card for entry 2212561

Structure parameters

• Common name: Dicyclohexylammonium N-(tert-butoxycarbonyl)-L-threoninate
• Chemical name: Dicyclohexylaminium (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-hydroxybutanoate]
• Formula: C21 H40 N2 O5
• Calculated formula: C21 H40 N2 O5
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.N([C@H](C(=O)[O-])[C@H](O)C)C(=O)OC(C)(C)C
• Title of publication: Dicyclohexylaminium <i>N</i>-(<i>tert</i>-butoxycarbonyl)-<small>L</small>-threoninate: a monoclinic structure with <i>Z</i>' = 4
• Authors of publication: Bryndal, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1444 - o1447
• a: 19.789 ± 0.005 Å
• b: 10.389 ± 0.003 Å
• c: 23.081 ± 0.006 Å
• α: 90°
• β: 98.62 ± 0.03°
• γ: 90°
• Cell volume: 4692 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes