Information card for entry 7060855

Structure parameters

• Formula: C19 H27 N O11
• Calculated formula: C19 H27 N O11
• 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: 10.26472 ± 0.00019 Å
• b: 9.99397 ± 0.00019 Å
• c: 10.8624 ± 0.0002 Å
• α: 90°
• β: 92.0775 ± 0.0017°
• γ: 90°
• Cell volume: 1113.59 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No