Information card for entry 1517483

Structure parameters

• Formula: C20 H26 N2 O5
• Calculated formula: C20 H26 N2 O5
• SMILES: O(C)c1cc2N3OC([C@@H]4[C@]3(CN(C(=O)OC(C)(C)C)C4)C(=O)c2cc1)(C)C.O(C)c1cc2N3OC([C@H]4[C@@]3(CN(C(=O)OC(C)(C)C)C4)C(=O)c2cc1)(C)C
• Title of publication: Tuning the Regioselectivity of Gold-Catalyzed Internal Nitroalkyne Redox: A Cycloisomerization and [3 + 2]-Cycloaddition Cascade for the Construction of spiro-Pseudoindoxyl Skeleton.
• Authors of publication: Suneel Kumar, Chepuri V.; Ramana, Chepuri V.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4766 - 4769
• a: 7.9804 ± 0.0007 Å
• b: 9.89 ± 0.0009 Å
• c: 12.2837 ± 0.0011 Å
• α: 77.07 ± 0.005°
• β: 84.753 ± 0.005°
• γ: 87.947 ± 0.005°
• Cell volume: 940.85 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0961
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2686
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No