Information card for entry 1517484

Structure parameters

• Formula: C25 H26 N2 O5
• Calculated formula: C18 H22 N2 O4
• SMILES: O=C1[C@]23CN(C(=O)OC(C)(C)C)CC[C@H](ON2c2c1cccc2)C3.O=C1[C@@]23CN(C(=O)OC(C)(C)C)CC[C@@H](ON2c2c1cccc2)C3
• 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: 26.4774 ± 0.0018 Å
• b: 8.7506 ± 0.0006 Å
• c: 17.7496 ± 0.0012 Å
• α: 90°
• β: 123.531 ± 0.003°
• γ: 90°
• Cell volume: 3428.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No