Information card for entry 1545218

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: O(C1(OC)[C@@H]2c3ccccc3C(=O)N(OC)[C@H]1C[C@@H](O)C2)C.O(C1(OC)[C@H]2c3ccccc3C(=O)N(OC)[C@@H]1C[C@H](O)C2)C
• Title of publication: Rh(III)-Catalyzed Diastereoselective Annulation of Amides with Quinone Monoacetals: Access to Bridged Nine-Membered Heterocycles via C-H Activation.
• Authors of publication: Yang, Wei; Dong, Jinhuan; Wang, Jingyi; Xu, Xianxiu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 616 - 619
• a: 6.887 ± 0.002 Å
• b: 9.504 ± 0.003 Å
• c: 11.467 ± 0.004 Å
• α: 94.564 ± 0.006°
• β: 93.056 ± 0.005°
• γ: 105.075 ± 0.006°
• Cell volume: 720.3 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No