Information card for entry 7060856

Structure parameters

• Formula: C12 H15 N O7 S
• Calculated formula: C12 H15 N O7 S
• SMILES: S=C=N[C@@H]1OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C
• Title of publication: On the anomeric preference of the isothiocyanato group
• Authors of publication: Sosa-Gil, Concepción; Babiano, Reyes; Cintas, Pedro; Light, Mark E.; Palacios, Juan C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 14111 - 14125
• a: 7.6274 ± 0.0004 Å
• b: 9.1304 ± 0.0005 Å
• c: 10.6185 ± 0.0007 Å
• α: 92.663 ± 0.007°
• β: 99.327 ± 0.007°
• γ: 90.796 ± 0.006°
• Cell volume: 728.75 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No