Information card for entry 4122129

Structure parameters

• Formula: C24 H23 N O2 S
• Calculated formula: C24 H23 N O2 S
• SMILES: S(=O)(=O)(N1[C@H]2Cc3cccc(c3[C@H]2c2c(C1)cccc2)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2Cc3cccc(c3[C@@H]2c2c(C1)cccc2)C)c1ccc(cc1)C
• Title of publication: Keteniminium ion-initiated cascade cationic polycyclization.
• Authors of publication: Theunissen, Cédric; Métayer, Benoît; Henry, Nicolas; Compain, Guillaume; Marrot, Jérome; Martin-Mingot, Agnès; Thibaudeau, Sébastien; Evano, Gwilherm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 36
• Pages of publication: 12528 - 12531
• a: 11.7831 ± 0.0005 Å
• b: 9.6543 ± 0.0004 Å
• c: 17.6007 ± 0.0007 Å
• α: 90°
• β: 96.297 ± 0.002°
• γ: 90°
• Cell volume: 1990.13 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No