Information card for entry 1506659

Structure parameters

• Formula: C13 H16 Br N O3 S
• Calculated formula: C13 H16 Br N O3 S
• SMILES: BrC([C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O)=C.BrC([C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O)=C
• Title of publication: Regulation of stereoselectivity using Lewis acid in the cyclization of allenic aldehydes catalyzed by palladium complex.
• Authors of publication: Yu, Chan-Mo; Youn, Jinsuop; Lee, Min-Kyoung
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3733 - 3736
• a: 16.905 ± 0.003 Å
• b: 6.1078 ± 0.0007 Å
• c: 15.42 ± 0.003 Å
• α: 90°
• β: 114.336 ± 0.015°
• γ: 90°
• Cell volume: 1450.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No