Information card for entry 4022832

Structure parameters

• Common name: Compound-31f
• Formula: C33 H28 N4 O4
• Calculated formula: C33 H28 N4 O4
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1C[C@@H](c1nc(n(c21)Cc1ccccc1)C)[C@H]1C(=O)N(C(=O)C1)c1ccccc1)c1ccccc1.O=C1N(C(=O)[C@@H]2[C@H]1C[C@H](c1nc(n(c21)Cc1ccccc1)C)[C@@H]1C(=O)N(C(=O)C1)c1ccccc1)c1ccccc1
• Title of publication: Preparation and Diels-Alder Chemistry of 4-Vinylimidazoles
• Authors of publication: Carl J. Lovely; Hongwang Du; Rasapalli Sivappa; Manojkumar R. Bhandari; Yong He; H. V. Rasika Dias
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3741 - 3749
• a: 9.2165 ± 0.0018 Å
• b: 15.144 ± 0.003 Å
• c: 20.742 ± 0.004 Å
• α: 90°
• β: 101.92 ± 0.02°
• γ: 90°
• Cell volume: 2832.5 ± 0.9 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: 0.0754
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No