Information card for entry 2006339

Structure parameters

• Common name: lactosylurea
• Chemical name: 4-O-beta-D-galactopyranosyl-D-glucopyranosyl urea
• Formula: C13 H28 N2 O13
• Calculated formula: C13 H28 N2 O13
• SMILES: O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)NC(=O)N.O.O
• Title of publication: Lactosylurea Dihydrate
• Authors of publication: Marilyn M. Olmstead; Ming Hu; Mark J. Kurth; John M. Krochta; You-Lo Hsieh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 915 - 916
• a: 4.7378 ± 0.0003 Å
• b: 7.5284 ± 0.0006 Å
• c: 13.1036 ± 0.0011 Å
• α: 87.836 ± 0.007°
• β: 86.108 ± 0.006°
• γ: 77.183 ± 0.006°
• Cell volume: 454.56 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for all reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.0689
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No