Information card for entry 1513234

Structure parameters

• Formula: C28 H25 N O3 S
• Calculated formula: C28 H25 N O3 S
• SMILES: S1(=O)(=O)N[C@]2(c3c1cccc3)C(=O)C[C@@H]1[C@@H]2[C@@H](CC=C1c1ccccc1)c1ccc(cc1)C
• Title of publication: 1-azadienes as regio- and chemoselective dienophiles in aminocatalytic asymmetric diels-alder reaction.
• Authors of publication: Ma, Chao; Gu, Jing; Teng, Bin; Zhou, Qing-Qing; Li, Rui; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6206 - 6209
• a: 11.138 ± 0.003 Å
• b: 7.0903 ± 0.0018 Å
• c: 14.392 ± 0.004 Å
• α: 90°
• β: 95.354 ± 0.004°
• γ: 90°
• Cell volume: 1131.6 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No