Information card for entry 1508965

Structure parameters

• Formula: C17 H19 Br N2 O3 S
• Calculated formula: C17 H19 Br N2 O3 S
• SMILES: Brc1ccc(N(CCCNS(=O)(=O)c2ccc(cc2)C)C=O)cc1
• Title of publication: A Formal Metal-Free N-Arylation via the Schmidt Reaction of Aromatic Aldehydes with an Azido Amine.
• Authors of publication: Gu, Peiming; Sun, Jian; Kang, Xiao-Yan; Yi, Ming; Li, Xue-Qiang; Xue, Ping; Li, Rui
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1124 - 1127
• a: 16.0215 ± 0.0015 Å
• b: 5.7478 ± 0.0003 Å
• c: 19.227 ± 0.006 Å
• α: 90°
• β: 96.725 ± 0.017°
• γ: 90°
• Cell volume: 1758.4 ± 0.6 ų
• Cell temperature: 112 ± 19 K
• Ambient diffraction temperature: 112 ± 19 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No