Information card for entry 4035388

Structure parameters

• Formula: C16 H18 N2 O4 S2
• Calculated formula: C16 H18 N2 O4 S2
• SMILES: C1N(S(=O)(=O)c2ccc(cc2)C)N(C1)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Synthesis of C-Unsubstituted 1,2-Diazetidines and Their Ring-Opening Reactions via Selective N-N Bond Cleavage.
• Authors of publication: Chaminda Lakmal, Hetti Handi; Xu, Joanna Xiuzhu; Xu, Xue; Ahmed, Bassem; Fong, Christopher; Szalda, David J.; Ramig, Keith; Sygula, Andrzej; Webster, Charles Edwin; Zhang, Dongmao; Cui, Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9497 - 9503
• a: 10.9173 ± 0.0006 Å
• b: 10.9173 ± 0.0006 Å
• c: 15.0401 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1792.59 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No