Information card for entry 4029362

Structure parameters

• Formula: C11 H13 Cl N2 O5 S
• Calculated formula: C11 H13 Cl N2 O5 S
• SMILES: O=N(=O)c1ccc(S(=O)(=O)N2CCOC(CCl)C2)cc1
• Title of publication: Synthesis of Reboxetine Intermediate and Carnitine Acetyltransferase Inhibitor via NBS-Induced Electrophilic Multicomponent Reaction.
• Authors of publication: Zhou, Jing; Yeung, Ying-Yeung
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4644 - 4649
• a: 7.3876 ± 0.0011 Å
• b: 9.7133 ± 0.0014 Å
• c: 10.4673 ± 0.0015 Å
• α: 103.383 ± 0.003°
• β: 104.427 ± 0.003°
• γ: 104.585 ± 0.003°
• Cell volume: 668.4 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No