Information card for entry 1512211

Structure parameters

• Formula: C26 H29 N3 O2 S
• Calculated formula: C26 H29 N3 O2 S
• SMILES: S(=O)(=O)(NC1N2c3c(CN(c4c1cc(cc4C)C)C2)cc(cc3C)C)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: 11.01618 ± 0.00013 Å
• b: 27.3276 ± 0.0003 Å
• c: 8.12476 ± 0.0001 Å
• α: 90°
• β: 105.105 ± 0.0012°
• γ: 90°
• Cell volume: 2361.42 ± 0.05 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: 0.0365
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No