Information card for entry 7101000

Structure parameters

• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O1[C@H](CC(=O)[C@@H]([C@H]1c1ccccc1)C(=O)OC)c1ccccc1.O1[C@@H](CC(=O)[C@H]([C@@H]1c1ccccc1)C(=O)OC)c1ccccc1
• Title of publication: The one-pot, multi-component construction of highly substituted tetrahydropyran-4-ones using the Maitland–Japp reaction
• Authors of publication: Clarke, Paul A.; Martin, William H. C.; Hargreaves, Jason M.; Wilson, Claire; Blake, Alexander J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 19
• Pages of publication: 3551
• a: 13.0132 ± 0.001 Å
• b: 8.6004 ± 0.0007 Å
• c: 14.162 ± 0.0011 Å
• α: 90°
• β: 91.558 ± 0.002°
• γ: 90°
• Cell volume: 1584.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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