Information card for entry 4515119

Structure parameters

• Chemical name: Unknown
• Formula: C25 H19 N O2
• Calculated formula: C25 H19 N O2
• SMILES: O1C(=C([C@H](c2cc(ccc2)C)[C@H]1C(=O)c1ccccc1)C#N)c1ccccc1.O1C(=C([C@@H](c2cc(ccc2)C)[C@@H]1C(=O)c1ccccc1)C#N)c1ccccc1
• Title of publication: DBU-Mediated Addition of α-Nitroketones to α-Cyano-enones and α,β-Unsaturated α-Ketoesters: Synthesis of Dihydrofurans and Conjugated Dienes.
• Authors of publication: Sahoo, Subas Chandra; Maity, Rajendra; Pan, Subhas Chandra
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 2792 - 2803
• a: 10.8449 ± 0.0004 Å
• b: 16.94 ± 0.0007 Å
• c: 11.0749 ± 0.0004 Å
• α: 90°
• β: 96.952 ± 0.004°
• γ: 90°
• Cell volume: 2019.64 ± 0.13 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: 0.0721
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No