Information card for entry 1512198

Structure parameters

• Formula: C20 H18 O3
• Calculated formula: C20 H18 O3
• SMILES: COc1oc(=O)c2c(c1C(=C(C)C)c1ccccc1)cccc2
• Title of publication: Tandem Michael addition/cyclization reaction of 2,3-allenoates with organozincs: facile synthesis of isocoumarins.
• Authors of publication: Chen, Bo; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3884 - 3887
• a: 13.1393 ± 0.0016 Å
• b: 9.7705 ± 0.0012 Å
• c: 27.212 ± 0.003 Å
• α: 90°
• β: 110.152 ± 0.005°
• γ: 90°
• Cell volume: 3279.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No