Information card for entry 1519269

Structure parameters

• Formula: C12 H16 O6 S
• Calculated formula: C12 H16 O6 S
• SMILES: S1(=O)(=O)[C@@H]2[C@@]3([C@H](C1)CC[C@@]3(OC2=O)C)C(=O)OCC.S1(=O)(=O)[C@H]2[C@]3([C@@H](C1)CC[C@]3(OC2=O)C)C(=O)OCC
• Title of publication: 6a-Methyl-2,3,3-trioxo-octahydro-1-oxa-3lamda*6*-thia-cyclopenta[cd]pentalene- 6b-carboxylic acid ethyl ester
• Authors of publication: Gelbrich, Thomas; Lucas, Matthew; Hursthouse, Michael B.; Harrowven, David C.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2000
• Pages of publication: 533
• a: 10.9623 ± 0.0004 Å
• b: 10.1397 ± 0.0004 Å
• c: 11.9175 ± 0.0005 Å
• α: 90°
• β: 92.078 ± 0.002°
• γ: 90°
• Cell volume: 1323.81 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No