Information card for entry 7060515

Structure parameters

• Formula: C29 H27 N3 O4 S2
• Calculated formula: C29 H27 N3 O4 S2
• SMILES: c12ccccc1S[C@H](/C(=C/C(=O)OC)N2)[C@@]1(c2c(cccc2)NC1=O)c1c[nH]c2c1cccc2.CS(C)=O.c12ccccc1S[C@@H](/C(=C/C(=O)OC)N2)[C@]1(c2c(cccc2)NC1=O)c1c[nH]c2c1cccc2.CS(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: 11.2427 ± 0.0005 Å
• b: 11.4819 ± 0.0005 Å
• c: 13.5468 ± 0.0006 Å
• α: 88.6303 ± 0.0015°
• β: 73.6805 ± 0.0014°
• γ: 69.6071 ± 0.0014°
• Cell volume: 1567.75 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No