Information card for entry 7119657

Structure parameters

• Formula: C21 H20 N2 O4 S
• Calculated formula: C21 H20 N2 O4 S
• SMILES: S=C1O[C@]2(c3c(N(C2=O)Cc2ccccc2)cccc3)[C@](N1)(C(=O)OCC)C
• Title of publication: Iron catalyzed efficient synthesis of poly-functional primary amines via the direct use of ammonia.
• Authors of publication: Ma, Chaoqun; Chen, Jianghui; Xing, Dong; Sheng, Yuan; Hu, Wenhao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 2854 - 2857
• a: 8.7225 ± 0.0007 Å
• b: 10.1995 ± 0.0008 Å
• c: 22.6633 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No