Information card for entry 4033288

Structure parameters

• Formula: C27 H32 N2 O4
• Calculated formula: C27 H32 N2 O4
• SMILES: O1[C@@H]([C@H]2[C@H](N(C(C)C)/C(=N/C(C)C)[C@]2(C1=O)C(=O)OCC)c1ccccc1)c1ccccc1.O1[C@H]([C@@H]2[C@@H](N(C(C)C)/C(=N/C(C)C)[C@@]2(C1=O)C(=O)OCC)c1ccccc1)c1ccccc1
• 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: 9.486 ± 0.009 Å
• b: 10.99 ± 0.01 Å
• c: 23.98 ± 0.02 Å
• α: 90°
• β: 96.153 ± 0.011°
• γ: 90°
• Cell volume: 2486 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No