Information card for entry 7132148

Structure parameters

• Formula: C27 H22 N2 O2
• Calculated formula: C27 H22 N2 O2
• SMILES: O(c1c2c([C@@H]3Nc4c([C@]53C(=CC(=O)C5)c3ccccc3)cccc4)c[nH]c2ccc1)C.O(c1c2c([C@H]3Nc4c([C@@]53C(=CC(=O)C5)c3ccccc3)cccc4)c[nH]c2ccc1)C
• Title of publication: Ag(I)-Catalyzed Dearomatizing Spirocyclization/Nucleophile Addition Cascade Reactions of Indole-tethered Ynones
• Authors of publication: Bag, Debojyoti; Sawant, Sanghapal D.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 15.1135 ± 0.0006 Å
• b: 10.4102 ± 0.0004 Å
• c: 15.422 ± 0.0005 Å
• α: 90°
• β: 119.015 ± 0.001°
• γ: 90°
• Cell volume: 2121.88 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No