Information card for entry 7060516

Structure parameters

• Formula: C38 H36 N4 O4 S
• Calculated formula: C38 H36 N4 O4 S
• SMILES: c12ccccc1NC(=C\C(=O)OC)/[C@H]([C@]1(c3c(ccc(C)c3)N(Cc3ccccc3)C1=O)c1c[nH]c3c1cccc3)S2.C(=O)N(C)C
• 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: 9.3658 ± 0.0008 Å
• b: 10.3049 ± 0.0009 Å
• c: 17.1465 ± 0.0014 Å
• α: 90°
• β: 95.426 ± 0.003°
• γ: 90°
• Cell volume: 1647.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1106
• 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