Information card for entry 1508675

Structure parameters

• Formula: C30 H27 N O5 S
• Calculated formula: C30 H27 N O5 S
• SMILES: S(=O)(=O)(N1C[C@@]2([C@@]3(O[C@@H](C=C3)C2=C)[C@@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@]2([C@]3(O[C@H](C=C3)C2=C)[C@H]1c1ccccc1)C(=O)OCc1ccccc1)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: 9.6216 ± 0.001 Å
• b: 11.7391 ± 0.0012 Å
• c: 12.5857 ± 0.0014 Å
• α: 70.506 ± 0.002°
• β: 75.876 ± 0.002°
• γ: 75.746 ± 0.002°
• Cell volume: 1278.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No