Information card for entry 1502271

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: O=C1C=C(OCC)[C@H]2[C@H](C(=C)[C@@]1(C2)C(=O)OCC)c1ccccc1.O=C1C=C(OCC)[C@@H]2[C@@H](C(=C)[C@]1(C2)C(=O)OCC)c1ccccc1
• Title of publication: Diastereoselective construction of 7-methylenebicyclo[3.2.1]oct-3-en-2-one derivatives by palladium-catalyzed cyclization of propargylic acetates with 2-oxocyclohex-3-enecarboxylates.
• Authors of publication: Yoshida, Masahiro; Sugimura, Chiyuki; Shishido, Kozo
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3482 - 3485
• a: 11.5532 ± 0.0007 Å
• b: 12.746 ± 0.0008 Å
• c: 11.7436 ± 0.0007 Å
• α: 90°
• β: 91.738 ± 0.002°
• γ: 90°
• Cell volume: 1728.53 ± 0.18 ų
• Cell temperature: 173.1 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
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No