Information card for entry 4022827

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H18 O3
• SMILES: O1[C@H]2c3ccccc3[C@@H]3[C@H]2C2=C(O[C@H]13)CC(CC2=O)(C)C.O1[C@@H]2c3ccccc3[C@H]3[C@@H]2C2=C(O[C@@H]13)CC(CC2=O)(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: 17.283 ± 0.002 Å
• b: 22.136 ± 0.003 Å
• c: 7.4999 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2869.2 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No