Information card for entry 1503260

Structure parameters

• Formula: C12 H10 O2
• Calculated formula: C12 H10 O2
• SMILES: O1[C@@H]2Cc3c([C@@H]2[C@@H](C1=O)C)cccc3.O1[C@H]2Cc3c([C@H]2[C@H](C1=O)C)cccc3
• Title of publication: Gold-catalyzed cascade cyclization-oxidative alkynylation of allenoates.
• Authors of publication: Hopkinson, Matthew N.; Ross, Jonathan E.; Giuffredi, Guy T.; Gee, Antony D.; Gouverneur, Véronique
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4904 - 4907
• a: 9.8904 ± 0.0002 Å
• b: 13.3099 ± 0.0002 Å
• c: 13.8982 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1829.56 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1353
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No