Information card for entry 2242103

Structure parameters

• Chemical name: 4-Nitrophenyl 6-<i>O</i>-ethyl-β-<i>D</i>-galactopyranoside monohydrate
• Formula: C14 H21 N O9
• Calculated formula: C14 H21 N O9
• SMILES: O([C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)COCC)c1ccc(N(=O)=O)cc1.O
• Title of publication: Crystal structure of 4-nitrophenyl 6-<i>O</i>-ethyl-β-<small>D</small>-galactopyranoside monohydrate
• Authors of publication: Silva, Bruno Leonardo; Alves, Ricardo José; Speziali, Nivaldo Lúcio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 598 - 601
• a: 5.1628 ± 0.0003 Å
• b: 8.1593 ± 0.0003 Å
• c: 38.5755 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1624.99 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No