Information card for entry 1546301

Structure parameters

• Formula: C23 H21 Cl O4
• Calculated formula: C23 H21 Cl O4
• SMILES: Clc1ccc([C@@H]2[C@]3(Oc4c(C3=O)cccc4)CC=C2C(=O)OC(C)(C)C)cc1
• Title of publication: Catalyst-controlled regioselectivity in phosphine catalysis: synthesis of spirocyclic benzofuranones via regiodivergent [3+2] annulations of aurones and an allenoateαα
• Authors of publication: Ni, Huanzhen; Yu, Zhaoyuan; Yao, Weijun; Lan, Yu; Ullah, Nisar; Lu, Yixin
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 6.1914 ± 0.0002 Å
• b: 19.1212 ± 0.0005 Å
• c: 33.9479 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4019 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No