Information card for entry 1503259

Structure parameters

• Formula: C20 H16 O2
• Calculated formula: C20 H16 O2
• SMILES: O1C(C(=C(C1=O)C)C#Cc1ccccc1)Cc1ccccc1
• 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: 6.3338 ± 0.0002 Å
• b: 12.6452 ± 0.0005 Å
• c: 19.4647 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1558.97 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9601
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No