Information card for entry 1507748

Structure parameters

• Formula: C27 H28 Br N O6
• Calculated formula: C27 H28 Br N O6
• SMILES: Brc1ccc(COCCC[C@@H]2[C@@H](c3c4cc(ccc4n(C(=O)C)c3OC2=O)C)C(=O)OCC)cc1
• Title of publication: N-Heterocyclic Carbene (NHC)-Catalyzed Highly Diastereo- and Enantioselective Oxo-Diels-Alder Reactions for Synthesis of Fused Pyrano[2,3-b]indoles.
• Authors of publication: Yang, Limin; Wang, Fei; Chua, Pei Juan; Lv, Yunbo; Zhong, Liang-Jun; Zhong, Guofu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2894 - 2897
• a: 5.036 ± 0.0002 Å
• b: 10.9704 ± 0.0005 Å
• c: 11.4714 ± 0.0005 Å
• α: 89.596 ± 0.002°
• β: 84.698 ± 0.002°
• γ: 86.513 ± 0.002°
• Cell volume: 629.88 ± 0.05 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No