Information card for entry 1518488

Structure parameters

• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: O1[C@H]2c3ccccc3C=C[C@@H]1CC2(C(=O)OC)C(=O)OC.O1[C@@H]2c3ccccc3C=C[C@H]1CC2(C(=O)OC)C(=O)OC
• Title of publication: Lewis Acid catalyzed intramolecular [3 + 2] cross cycloadditions of cobalt-alkynylcyclopropane 1,1-diesters with carbonyls for construction of medium-sized and polycyclic skeletons.
• Authors of publication: Zhang, Junhui; Xing, Siyang; Ren, Jun; Jiang, Shende; Wang, Zhongwen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 218 - 221
• a: 14.969 ± 0.008 Å
• b: 7.307 ± 0.004 Å
• c: 12.761 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.8 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No