Information card for entry 2011666

Structure parameters

• Chemical name: 2-Nitrophenyl-β-D-thiogalactopyranoside
• Formula: C12 H15 N O7 S
• Calculated formula: C12 H15 N O7 S
• SMILES: S(c1c(N(=O)=O)cccc1)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1
• Title of publication: Conformational preferences and supramolecular aggregation in 2-nitrophenylthiolates: 2-nitrophenyl-β-<small>D</small>-thiogalactopyranoside
• Authors of publication: Glidewell, Christopher; Low, John N.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1465 - 1467
• a: 8.2214 ± 0.0004 Å
• b: 11.4293 ± 0.0005 Å
• c: 14.3861 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.79 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.03
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes