Information card for entry 1506228

Structure parameters

• Formula: C21 H24 N2 O2 S
• Calculated formula: C21 H24 N2 O2 S
• SMILES: S(=O)(=O)(N/N=C\1/C(=C/c2ccccc2)CCCC1C)c1ccc(C)cc1
• Title of publication: Ring expansion/homologation‒aldehyde condensation cascade using tert-trihalomethylcarbinols.
• Authors of publication: Falck, J. R.; He, Anyu; Reddy, L. Manmohan; Kundu, Abhijit; Barma, Deb K.; Bandyopadhyay, A.; Kamila, Sukanta; Akella, Radha; Bejot, Romain; Mioskowski, Charles
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4645 - 4647
• a: 9.634 ± 0.005 Å
• b: 9.858 ± 0.005 Å
• c: 11.925 ± 0.005 Å
• α: 97.676 ± 0.005°
• β: 97.61 ± 0.005°
• γ: 116.21 ± 0.005°
• Cell volume: 983.4 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No