Information card for entry 1100285

Structure parameters

• Formula: C12 H18 O4 S
• Calculated formula: C12 H18 O4 S
• SMILES: [C@H]12C(=CCCC(=O)[C@H]1C[C@@H](C2)OS(=O)(=O)C)C.[C@@H]12C(=CCCC(=O)[C@@H]1C[C@H](C2)OS(=O)(=O)C)C
• Title of publication: Structure of a cycloheptenone derivative
• Authors of publication: Harms, K.; Sheldrick, G. M.; Reichert, U.; Tietze, L. F.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1986
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 1662 - 1663
• a: 8.745 ± 0.002 Å
• b: 33.451 ± 0.005 Å
• c: 8.845 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2587.42 ų
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No