Information card for entry 4020906

Structure parameters

• Formula: C13 H10 O3
• Calculated formula: C13 H10 O3
• SMILES: O1C=CC(c2ccccc2)C2=C1COC2=O
• Title of publication: Ruthenium-Catalyzed Cycloaddition between Propargylic Alcohols and Cyclic 1,3-Dicarbonyl Compounds via an Allenylidene Intermediate
• Authors of publication: Yoshiaki Nishibayashi; Masato Yoshikawa; Youichi Inada; Masanobu Hidai; Sakae Uemura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 3408 - 3412
• a: 16.5752 ± 0.0002 Å
• b: 17.3959 ± 0.0001 Å
• c: 7.3023 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.55 ± 0.03 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 3
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No