Information card for entry 1566189

Structure parameters

• Common name: lactosamine
• Chemical name: β-<i>D</i>-Galactopyranosyl-(1→4)–2-amino-2-deoxy-α-<i>D</i>-glucopyranose hydrochloride monohydrate
• Formula: C12 H26 Cl N O11
• Calculated formula: C12 H26 Cl N O11
• SMILES: [Cl-].O[C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@H]1[NH3+])CO.O
• Title of publication: β-<small>D</small>-Galactopyranosyl-(1→ 4)–2-amino-2-deoxy-α-<small>D</small>-glucopyranose hydrochloride monohydrate (lactosamine)
• Authors of publication: Mossine, Valeri V.; Kelley, Steven P.; Mawhinney, Thomas P.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 1
• Pages of publication: x220061
• a: 4.785 ± 0.004 Å
• b: 13.523 ± 0.011 Å
• c: 13.254 ± 0.011 Å
• α: 90°
• β: 93.94 ± 0.009°
• γ: 90°
• Cell volume: 855.6 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1519
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes