Information card for entry 7060522

Structure parameters

• Formula: C29 H22 Cl N3 O4 S
• Calculated formula: C29 H22 Cl N3 O4 S
• SMILES: c12ccccc1Sc1c(c(C(=O)OC)c(c3c4c(cccc4)[nH]c13)c1cc(ccc1NC(=O)OCC)Cl)N2
• 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: 17.9592 ± 0.0012 Å
• b: 9.9378 ± 0.0006 Å
• c: 19.4608 ± 0.0014 Å
• α: 90°
• β: 90.563 ± 0.002°
• γ: 90°
• Cell volume: 3473.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1498
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2566
• Weighted residual factors for all reflections included in the refinement: 0.2964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No