Information card for entry 1516104

Structure parameters

• Formula: C30 H28 Cl N O4 S
• Calculated formula: C30 H28 Cl N O4 S
• SMILES: S(=O)(=O)(N1C[C@@H]2C(=C(C1)C(=O)OCc1ccccc1)CC=C[C@H]2c1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2C(=C(C1)C(=O)OCc1ccccc1)CC=C[C@@H]2c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: Tertiary amine-triggered cascade S(N)2/cycloaddition: an efficient construction of complex azaheterocycles under mild conditions.
• Authors of publication: Hu, Jian; Tian, Bing; Wu, Xinyan; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5074 - 5077
• a: 10.0293 ± 0.0006 Å
• b: 16.6704 ± 0.0009 Å
• c: 17.4029 ± 0.001 Å
• α: 70.567 ± 0.001°
• β: 76.603 ± 0.001°
• γ: 78.855 ± 0.001°
• Cell volume: 2647.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No