Information card for entry 7153241

Structure parameters

• Formula: C20 H16 N2 O5
• Calculated formula: C20 H16 N2 O5
• SMILES: N(=O)(=O)c1cc(ccc1)[C@H]1[C@]([C@@H]1C(=O)c1ccccc1)(C(=O)OCC)C#N.N(=O)(=O)c1cc(ccc1)[C@@H]1[C@@]([C@H]1C(=O)c1ccccc1)(C(=O)OCC)C#N
• Title of publication: Nucleophilic heterocyclic carbene as a novel catalyst for cyclopropanation of cyano acrylates.
• Authors of publication: Raveendran, Anabha E.; Paul, Rony Rajan; Suresh, Eringathodi; Nair, Vijay
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 901 - 905
• a: 8.4448 ± 0.0011 Å
• b: 13.4134 ± 0.0017 Å
• c: 16.115 ± 0.002 Å
• α: 90°
• β: 92.538 ± 0.002°
• γ: 90°
• Cell volume: 1823.6 ± 0.4 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: 0.099
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No