Information card for entry 1507838

Structure parameters

• Formula: C30 H26 Br N3 O4 S
• Calculated formula: C30 H26 Br N3 O4 S
• SMILES: Brc1ccc([C@@H]2N(S(=O)(=O)c3ncccc3)C=N[C@]2(C(=O)Oc2c(cc(cc2C)C)C)c2ccccc2)cc1
• Title of publication: Enantioselective synthesis of imidazolines with quaternary stereocenters by organocatalytic reaction of N-(heteroarenesulfonyl)imines with isocyanoacetates.
• Authors of publication: Nakamura, Shuichi; Maeno, Yuri; Ohara, Mutsuyo; Yamamura, Akiko; Funahashi, Yasuhiro; Shibata, Norio
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 2960 - 2963
• a: 8.2684 ± 0.0009 Å
• b: 15.0353 ± 0.0015 Å
• c: 11.4331 ± 0.0012 Å
• α: 90°
• β: 103.699 ± 0.0013°
• γ: 90°
• Cell volume: 1380.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No