Information card for entry 7112207

Structure parameters

• Formula: C21 H19 N O2 S
• Calculated formula: C21 H19 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NC1=C(Cc2c3c(cccc3)ccc12)C
• Title of publication: Assembly of indenamine derivatives through in situ formed N-sulfonyliminium ion initiated cyclization
• Authors of publication: Xiaohui Fan; Hao Lv; Yong-Hong Guan; Hong-Bo Zhu; Xiao-Meng Cui; Kun Guo
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4119
• a: 10.2086 ± 0.0005 Å
• b: 7.3342 ± 0.0006 Å
• c: 23.4547 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.1 ± 0.19 ų
• Cell temperature: 301.19 ± 0.1 K
• Ambient diffraction temperature: 301.19 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No