Information card for entry 7110005

Structure parameters

• Formula: C17 H16 Br N O5 S
• Calculated formula: C17 H16 Br N O5 S
• SMILES: N(=O)(=O)[C@](S(=O)(=O)c1ccccc1)(CCC(=O)c1cc(Br)ccc1)C
• Title of publication: Enantioselective synthesis of alpha-nitro-delta-ketosulfones via a quinine-squaramide catalyzed conjugate addition of alpha-nitrosulfones to enones
• Authors of publication: Kalisankar Bera; Irishi N. N. Namboothiri
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10632
• a: 7.6053 ± 0.0009 Å
• b: 9.7866 ± 0.0009 Å
• c: 23.4727 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0319
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No