Information card for entry 7117228

Structure parameters

• Formula: C23 H18 N2 O4
• Calculated formula: C23 H18 N2 O4
• SMILES: O1C(=O)[C@H]2[C@@]1(C[C@@H]([C@H]2c1ccccc1)c1ccc(N(=O)=O)cc1)c1ncccc1.O1C(=O)[C@@H]2[C@]1(C[C@H]([C@@H]2c1ccccc1)c1ccc(N(=O)=O)cc1)c1ncccc1
• Title of publication: N-Heterocyclic carbene-catalyzed diastereoselective synthesis of beta-lactone-fused cyclopentanes using homoenolate annulation reaction
• Authors of publication: Subrata Mukherjee; Santigopal Mondal; Atanu Patra; Rajesh G. Gonnade; Akkattu T. Biju
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9559
• a: 10.8247 ± 0.0005 Å
• b: 12.1491 ± 0.0005 Å
• c: 14.009 ± 0.0006 Å
• α: 90°
• β: 96.356 ± 0.002°
• γ: 90°
• Cell volume: 1831 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No