Information card for entry 1529854

Structure parameters

• Formula: C18 H16 Br N O3 S
• Calculated formula: C18 H16 Br N O3 S
• SMILES: Brc1ccc([C@H]2N(S(=O)(=O)c3ccc(cc3)C)C(=O)C=CC2)cc1
• Title of publication: γ-Carbon Activation through N-Heterocyclic Carbene/Brønsted Acids Cooperative Catalysis: A Highly Enantioselective Route to δ-Lactams.
• Authors of publication: Xiao, Yonglong; Wang, Jinxin; Xia, Wenjing; Shu, Shuangjie; Jiao, Shenchao; Zhou, Yu; Liu, Hong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3850 - 3853
• a: 7.9153 ± 0.0009 Å
• b: 11.4655 ± 0.0013 Å
• c: 18.152 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.3 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0505
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No