Information card for entry 1512200

Structure parameters

• Formula: C33 H26 Cl5 N3 O7 S
• Calculated formula: C33 H26 Cl5 N3 O7 S
• SMILES: Clc1c(ccc(Cl)c1)C(=O)O[C@@H]1N(S(=O)(=O)c2ccccc2)c2ccccc2[C@@]21NC(=O)[C@@H](NC(=O)OCc1ccccc1)C2.ClC(Cl)Cl
• Title of publication: Iron(II)-Catalyzed Asymmetric Intramolecular Aminohydroxylation of Indoles.
• Authors of publication: Zhang, Yong-Qiang; Yuan, Yong-An; Liu, Guan-Sai; Xu, Hao
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3910 - 3913
• a: 9.622 ± 0.0013 Å
• b: 18.082 ± 0.002 Å
• c: 19.975 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3475.4 ± 0.8 ų
• Cell temperature: 172.3 K
• Ambient diffraction temperature: 172.3 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No