Information card for entry 7060365

Structure parameters

• Formula: C22 H28 N2 O6 S
• Calculated formula: C22 H28 N2 O6 S
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1cc(OC)c(OCc2ccccc2)cc1)C(=O)OC)N(C)C.S(=O)(=O)(N1C[C@@H]([C@H](C1)c1cc(OC)c(OCc2ccccc2)cc1)C(=O)OC)N(C)C
• Title of publication: Synthesis of 1,3,4-trisubstituted pyrrolidines as meropenem adjuvants targeting New Delhi metallo-β-lactamase
• Authors of publication: Jin, Wen Bin; Xu, Chen; Qi, Xiao Lin; Zeng, Ping; Gao, Wei; Lai, Ki Hon; Chiou, Jiachi; Chan, Edward W. C.; Leung, Yun-Chung; Chan, Tak Hang; Wong, Kwok-Yin; Chen, Sheng; Chan, Kin-Fai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 3515 - 3534
• a: 5.6448 ± 0.0001 Å
• b: 35.341 ± 0.0009 Å
• c: 10.9173 ± 0.0003 Å
• α: 90°
• β: 91.355 ± 0.001°
• γ: 90°
• Cell volume: 2177.31 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No