Information card for entry 1505542

Structure parameters

• Formula: C17 H22 Br N3 O3 S
• Calculated formula: C17 H22 Br N3 O3 S
• SMILES: Brc1ccc(S(=O)(=O)[O-])cc1.[nH]1c(ncc1)[C@H]([NH2+]CC=C)[C@@H](C=C)C
• Title of publication: Enantioselective imidazole-directed allylation of aldimines and ketimines.
• Authors of publication: Perl, Nicholas R.; Leighton, James L.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 18
• Pages of publication: 3699 - 3701
• a: 9.5653 ± 0.0014 Å
• b: 18.264 ± 0.002 Å
• c: 11.4924 ± 0.0016 Å
• α: 90°
• β: 101.294 ± 0.002°
• γ: 90°
• Cell volume: 1968.9 ± 0.5 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 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 all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No