Information card for entry 1545440

Structure parameters

• Formula: C32 H35 Br N3 O4 S2
• Calculated formula: C32 H35 Br N3 O4 S2
• Title of publication: One-Pot Acid-Catalyzed Ring-Opening/Cyclization/Oxidation of Aziridines with N-Tosylhydrazones: Access to 1,2,4-Triazines.
• Authors of publication: Crespin, Lorène; Biancalana, Lorenzo; Morack, Tobias; Blakemore, David C.; Ley, Steven V.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1084 - 1087
• a: 9.6338 ± 0.0003 Å
• b: 11.7849 ± 0.0004 Å
• c: 14.3792 ± 0.0004 Å
• α: 103.583 ± 0.002°
• β: 97.723 ± 0.002°
• γ: 92.687 ± 0.002°
• Cell volume: 1567.24 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No