Information card for entry 7060527

Structure parameters

• Formula: C29 H26 F N3 O4 S
• Calculated formula: C29 H26 F N3 O4 S
• SMILES: c12ccccc1NC(=C\C(=O)OC)/[C@H]([C@]1(C(=O)Nc3c1cc(cc3)F)c1c[nH]c3c1cccc3)S2.C(C)O.c12ccccc1NC(=C\C(=O)OC)/[C@@H]([C@@]1(C(=O)Nc3c1cc(cc3)F)c1c[nH]c3c1cccc3)S2.C(C)O
• Title of publication: Molecular diversity of the acid promoted domino reaction of 3-hydroxy-3-(indol-3-yl)indolin-2-ones and cyclic mercapto-substituted β-enamino esters
• Authors of publication: Pan, Liu-Na; Wang, Qing; Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 8314 - 8320
• a: 14.0329 ± 0.0015 Å
• b: 11.9896 ± 0.0012 Å
• c: 15.9331 ± 0.0015 Å
• α: 90°
• β: 106.258 ± 0.003°
• γ: 90°
• Cell volume: 2573.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1137
• 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