Information card for entry 1502499

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O(C)C(=O)c1ccc(cc1)C1=C(OC2(CCCCC2)C1=O)C
• Title of publication: Carbon dioxide triggered and copper-catalyzed domino reaction: efficient construction of highly substituted 3(2H)-furanones from nitriles and propargylic alcohols.
• Authors of publication: Qi, Chaorong; Jiang, Huanfeng; Huang, Liangbin; Yuan, Gaoqing; Ren, Yanwei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5520 - 5523
• a: 6.7081 ± 0.0013 Å
• b: 11.086 ± 0.002 Å
• c: 11.437 ± 0.002 Å
• α: 71.59 ± 0.03°
• β: 75.66 ± 0.03°
• γ: 81.7 ± 0.03°
• Cell volume: 779.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No