Information card for entry 1516630

Structure parameters

• Formula: C8 H13 N O3 S
• Calculated formula: C8 H13 N O3 S
• SMILES: S=C(N1[C@H](C(=O)OC)C[C@H](O)C1)C
• Title of publication: n→π* Interactions Engender Chirality in Carbonyl Groups.
• Authors of publication: Choudhary, Amit; Newberry, Robert W.; Raines, Ronald T.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3421 - 3423
• a: 7.9045 ± 0.0005 Å
• b: 10.8117 ± 0.0007 Å
• c: 11.4208 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 976.03 ± 0.11 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No