Information card for entry 4100493

Structure parameters

• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: O1CC2=CC(=O)C[C@@H]2[C@H](O)[C@]21OCCCC2.O1CC2=CC(=O)C[C@H]2[C@@H](O)[C@@]21OCCCC2
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 10.631 ± 0.003 Å
• b: 6.5388 ± 0.0017 Å
• c: 15.525 ± 0.004 Å
• α: 90°
• β: 101.755 ± 0.004°
• γ: 90°
• Cell volume: 1056.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No