Information card for entry 7108355

Structure parameters

• Formula: C24 H25 Br N4 O7 S2
• Calculated formula: C24 H25 Br N4 O7 S2
• SMILES: Brc1c([C@H](NN(S(=O)(=O)c2ccc(cc2)C)C)[C@H](NS(=O)(=O)c2ccc(N(=O)=O)cc2)C(=O)C)cccc1.Brc1c([C@@H](NN(S(=O)(=O)c2ccc(cc2)C)C)[C@@H](NS(=O)(=O)c2ccc(N(=O)=O)cc2)C(=O)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: 11.0457 ± 0.0009 Å
• b: 14.7223 ± 0.0015 Å
• c: 36.52 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5938.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2521
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No