Information card for entry 4020796

Structure parameters

• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: CCO[C@H]1[C@@H]2[C@@]3([C@@H]4[C@@H](C(=O)[C@H]2[C@H](CC3)O4)O1)O.CCO[C@@H]1[C@H]2[C@]3([C@H]4[C@H](C(=O)[C@@H]2[C@@H](CC3)O4)O1)O
• Title of publication: Novel Route to Functionalized Cyclooctanoids via [5+3] Cycloaddition
• Authors of publication: Urlam Murali Krishna; Kodand D. Deodhar; Girish K. Trivedi; Shaikh M. Mobin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 967 - 969
• a: 7.4888 ± 0.0005 Å
• b: 15.2345 ± 0.0011 Å
• c: 10.0221 ± 0.0005 Å
• α: 90°
• β: 98.888 ± 0.005°
• γ: 90°
• Cell volume: 1129.67 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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