Information card for entry 7060526

Structure parameters

• Formula: C35 H29 N3 O3 S
• Calculated formula: C35 H29 N3 O3 S
• SMILES: c12ccccc1S[C@H](/C(=C/C(=O)OC)N2)[C@@]1(c2c3c(cccc3)[nH]c2)C(=O)N(Cc2ccccc2)c2c1cc(C)cc2.c12ccccc1S[C@@H](/C(=C/C(=O)OC)N2)[C@]1(c2c3c(cccc3)[nH]c2)C(=O)N(Cc2ccccc2)c2c1cc(C)cc2
• 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: 14.3167 ± 0.001 Å
• b: 13.2208 ± 0.0009 Å
• c: 16.1888 ± 0.0012 Å
• α: 90°
• β: 96.612 ± 0.002°
• γ: 90°
• Cell volume: 3043.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1277
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No