Information card for entry 4034161

Structure parameters

• Formula: C24 H27 N O7 S
• Calculated formula: C24 H27 N O7 S
• SMILES: S(=O)(=O)(N[C@H]1C(=O)c2ccccc2[C@@H]1C(C(=O)OCCC)C(=O)OCCC)c1ccccc1.S(=O)(=O)(N[C@@H]1C(=O)c2ccccc2[C@H]1C(C(=O)OCCC)C(=O)OCCC)c1ccccc1
• Title of publication: Diastereoselective Construction of 2-Aminoindanones via an In(OTf)₃-Catalyzed Domino Reaction.
• Authors of publication: Xing, Siyang; Xia, Hanyu; Guo, Junshuo; Zou, Chenchen; Gao, Tingxuan; Wang, Kui; Zhu, Bolin; Pei, Meiqi; Bai, Mengpei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8984 - 8997
• a: 10.6851 ± 0.0004 Å
• b: 11.3861 ± 0.0005 Å
• c: 11.7403 ± 0.0005 Å
• α: 65.531 ± 0.004°
• β: 64.231 ± 0.004°
• γ: 76.602 ± 0.004°
• Cell volume: 1168.45 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No