Information card for entry 7060528

Structure parameters

• Formula: C35 H26 Cl2 F N3 O3 S
• Calculated formula: C35 H26 Cl2 F N3 O3 S
• SMILES: c12ccccc1NC1=C(C(=O)OC)[C@@]3(c4c5c(cccc5)[nH]c4[C@H]1S2)C(=O)N(Cc1ccccc1)c1c3cc(cc1)F.C(Cl)Cl.c12ccccc1NC1=C(C(=O)OC)[C@]3(c4c5c(cccc5)[nH]c4[C@@H]1S2)C(=O)N(Cc1ccccc1)c1c3cc(cc1)F.C(Cl)Cl
• 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: 11.69 ± 0.003 Å
• b: 16.755 ± 0.005 Å
• c: 15.859 ± 0.005 Å
• α: 90°
• β: 96.458 ± 0.01°
• γ: 90°
• Cell volume: 3086.5 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.2346
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No