Information card for entry 7108356

Structure parameters

• Formula: C17 H17 Br N4 O4 S
• Calculated formula: C17 H17 Br N4 O4 S
• SMILES: Brc1c([C@@H]2N(N=C([C@H]2NS(=O)(=O)c2ccc(N(=O)=O)cc2)C)C)cccc1.Brc1c([C@H]2N(N=C([C@@H]2NS(=O)(=O)c2ccc(N(=O)=O)cc2)C)C)cccc1
• Title of publication: Facile synthesis of 2-pyrazolines and alpha,beta-diamino ketones via regioselective ring-opening of hydrazone-tethered aziridines
• Authors of publication: Zhen Zhang; De Wang; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9607
• a: 7.5819 ± 0.0007 Å
• b: 9.283 ± 0.0009 Å
• c: 13.8365 ± 0.0014 Å
• α: 95.425 ± 0.002°
• β: 95.329 ± 0.002°
• γ: 106.406 ± 0.002°
• Cell volume: 922.7 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1272
• 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