Information card for entry 4022828

Structure parameters

• Formula: C21 H23 N O4
• Calculated formula: C21 H23 N O4
• SMILES: O=C(OCC)N1[C@H]2OC3=C([C@@H]4[C@H]2c2c([C@H]14)cccc2)C(=O)CC(C3)(C)C.O=C(OCC)N1[C@@H]2OC3=C([C@H]4[C@@H]2c2c([C@@H]14)cccc2)C(=O)CC(C3)(C)C
• Title of publication: Unusual Manganese(III)-Mediated Oxidative Free Radical Additions of 1,3-Dicarbonyl Compounds to Benzonorbornadiene and 7-Heterobenzonorbornadienes: Mechanistic Studies
• Authors of publication: Raşit Çalişkan; Mohamed Fadelalla Ali; Ertan Şahin; William H. Watson; Metin Balci
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 3353 - 3359
• a: 9.7608 ± 0.0005 Å
• b: 20.7728 ± 0.0008 Å
• c: 9.7588 ± 0.0005 Å
• α: 90°
• β: 113.587 ± 0.01°
• γ: 90°
• Cell volume: 1813.37 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No