Information card for entry 1512210

Structure parameters

• Formula: C23 H22 N4 O5 S
• Calculated formula: C23 H22 N4 O5 S
• SMILES: S(=O)(=O)(N1N2Cc3c(N(C1)Cc1c2ccc(OC)c1)ccc(N(=O)=O)c3)c1ccc(cc1)C
• Title of publication: Efficient Synthesis of Imino-methano Tröger Bases by Nitrene Insertions into C-N Bonds.
• Authors of publication: Pujari, Sandip A.; Guénée, Laure; Lacour, Jérôme
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 15
• Pages of publication: 3930 - 3933
• a: 14.3235 ± 0.0006 Å
• b: 12.319 ± 0.0005 Å
• c: 13.1555 ± 0.0006 Å
• α: 90°
• β: 108.918 ± 0.005°
• γ: 90°
• Cell volume: 2195.92 ± 0.18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No