Information card for entry 1553909

Structure parameters

• Formula: C26 H28 O2
• Calculated formula: C26 H28 O2
• SMILES: O=C1c2c(C(=O)C31[C@H](c1ccccc1)C(C)([C@H]1CC[C@@H](C[C@H]31)C)C)cccc2.O=C1c2c(C(=O)C31[C@@H](c1ccccc1)C(C)([C@@H]1CC[C@H](C[C@@H]31)C)C)cccc2
• Title of publication: Facile synthesis of carbo- and heterocycles via Fe(iii)-catalyzed alkene hydrofunctionalization
• Authors of publication: Qi, Jifeng; Zheng, Jing; Cui, Sunliang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 222
• a: 8.914 ± 0.01 Å
• b: 9.542 ± 0.011 Å
• c: 13.652 ± 0.015 Å
• α: 86.106 ± 0.014°
• β: 80.322 ± 0.012°
• γ: 67.976 ± 0.012°
• Cell volume: 1061 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.312
• Weighted residual factors for all reflections included in the refinement: 0.3561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No