Information card for entry 4033286

Structure parameters

• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: O1[C@H](c2cc(OC)ccc2)[C@H]2[C@H](c3ccccc3)[C@@]2(C(=O)OCC)C1=O.O1[C@@H](c2cc(OC)ccc2)[C@@H]2[C@@H](c3ccccc3)[C@]2(C(=O)OCC)C1=O
• Title of publication: FeCl3-Promoted [3 + 2] Annulations of γ-Butyrolactone Fused Cyclopropanes with Heterocumulenes.
• Authors of publication: Feng, Manli; Yang, Pengfei; Yang, Gaosheng; Chen, Wenlong; Chai, Zhuo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 9.9842 ± 0.0003 Å
• b: 12.356 ± 0.0004 Å
• c: 28.8578 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3560.04 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No