Information card for entry 7060520

Structure parameters

• Formula: C34 H24 Cl N3 O3 S
• Calculated formula: C34 H24 Cl N3 O3 S
• SMILES: c12ccccc1S[C@H]1C(=C(C(=O)OC)[C@@]3(c4c5c(cccc5)[nH]c14)C(=O)N(Cc1ccccc1)c1c3cc(cc1)Cl)N2.c12ccccc1S[C@@H]1C(=C(C(=O)OC)[C@]3(c4c5c(cccc5)[nH]c14)C(=O)N(Cc1ccccc1)c1c3cc(cc1)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: 10.4585 ± 0.0009 Å
• b: 12.007 ± 0.001 Å
• c: 12.6704 ± 0.0011 Å
• α: 88.734 ± 0.003°
• β: 69.342 ± 0.003°
• γ: 71.811 ± 0.003°
• Cell volume: 1407.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No