Information card for entry 7213012

Structure parameters

• Formula: C7 H9 N3 O6 S
• Calculated formula: C7 H9 N3 O6 S
• SMILES: N1NC(=O)C(=O)N2CS(=O)(=O)C[C@@]12C(=O)OC
• Title of publication: ‘Hidden’ axial chirality as a stereodirecting element in reactions involving enol(ate) intermediates. Part 2.† Cyclisation reactions of methyl (4R)-3-(2-diazo-3-oxobutanoyl)-1,1-dioxo-1λ6,3- (and 1-oxo-1λ4,3-) thiazolidine-4-carboxylates
• Authors of publication: Betts, Michael J.; Pritchard, Robin G.; Schofield, Anthony; Stoodley, Richard J.; Vohra, Shaheen
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 8
• Pages of publication: 1067
• a: 13.322 ± 0.005 Å
• b: 6.274 ± 0.002 Å
• c: 13.281 ± 0.005 Å
• α: 90°
• β: 107.9 ± 0.02°
• γ: 90°
• Cell volume: 1056.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No