Information card for entry 7112696

Structure parameters

• Formula: C23 H25 N O3 S
• Calculated formula: C23 H25 N O3 S
• SMILES: S(=O)(=O)(NC1C(=C=C2c3c(COC2)cccc3)CCCC1)c1ccc(cc1)C
• Title of publication: Gold(I)-catalyzed rearrangement of aryl alkynylaziridines to spiro[isochroman-4,2'-pyrrolines].
• Authors of publication: Kern, Nicolas; Blanc, Aurélien; Weibel, Jean-Marc; Pale, Patrick
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 23
• Pages of publication: 6665 - 6667
• a: 8.914 ± 0.0004 Å
• b: 9.206 ± 0.0005 Å
• c: 13.163 ± 0.0005 Å
• α: 78.806 ± 0.003°
• β: 78.18 ± 0.003°
• γ: 73.549 ± 0.0019°
• Cell volume: 1003.28 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No