Information card for entry 4118012

Structure parameters

• Formula: C10 H15 N O6
• Calculated formula: C10 H15 N O6
• SMILES: O=N(=O)[C@@H](C)CC1(C(=O)OC(OC1=O)(C)C)C
• Title of publication: Catalytic Enantioselective Protonation of Nitronates Utilizing an Organocatalyst Chiral Only at Sulfur
• Authors of publication: Kyle L. Kimmel; Jimmie D. Weaver; Melissa Lee; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9058 - 9061
• a: 7.8901 ± 0.0007 Å
• b: 11.4722 ± 0.0011 Å
• c: 12.9352 ± 0.0012 Å
• α: 90°
• β: 91.536 ± 0.003°
• γ: 90°
• Cell volume: 1170.43 ± 0.19 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: 0.025
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No