Information card for entry 4021047

Structure parameters

• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• SMILES: O1C[C@@]2(O[C@]1(CCC2=O)C)C.O1C[C@]2(O[C@@]1(CCC2=O)C)C
• Title of publication: Stereocontrolled Syntheses of the Nemorensic Acids Using 6-Diazoheptane-2,5-dione in Carbonyl Ylide Cycloadditions
• Authors of publication: David M. Hodgson; Frédéric Le Strat; Thomas D. Avery; Andrew C. Donohue; Tobias Brückl
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 8796 - 8803
• a: 6.4436 ± 0.0002 Å
• b: 16.4333 ± 0.0005 Å
• c: 8.0112 ± 0.0002 Å
• α: 90°
• β: 112.166 ± 0.0019°
• γ: 90°
• Cell volume: 785.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No