Information card for entry 1507053

Structure parameters

• Formula: C14 H14 N2 O5 S2
• Calculated formula: C14 H14 N2 O5 S2
• SMILES: c1(ccc(cc1)COC(=O)[C@@H]1[C@@H](S[C@H]2CC(=O)N12)SC)N(=O)=O.c1(ccc(cc1)COC(=O)[C@H]1[C@H](S[C@@H]2CC(=O)N12)SC)N(=O)=O
• Title of publication: S-alkyl dithioformates as 1,3-dipolarophiles. Generation of C(2)-unsubstituted penems.
• Authors of publication: Sanchez, Sylvie; Bateson, John H.; O'Hanlon, Peter J; Gallagher, Timothy
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2781 - 2783
• a: 5.2929 ± 0.0009 Å
• b: 12.414 ± 0.002 Å
• c: 24.582 ± 0.004 Å
• α: 90°
• β: 94.917 ± 0.003°
• γ: 90°
• Cell volume: 1609.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1516
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No