Information card for entry 7248017

Structure parameters

• Formula: C12 H23 N O6
• Calculated formula: C12 H23 N O6
• SMILES: OC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@H](C1)COC.O
• Title of publication: Design and process study of chiral separation of (2S,4S)-1-(tert-butoxy carbonyl)-4-(methoxymethyl) pyrrolidine-2-carboxylic acid for green manufacturing
• Authors of publication: Ge, Shuwang; Fu, Mingwei; Gu, Dihai; Wei, Lai; Qian, Kun; Rui, Qi; Ma, Yan; Li, Liang; Wang, Huaiqiu; Li, Lingchao; Ge, Min; Wang, Yihong
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 2673 - 2683
• a: 5.8953 ± 0.0002 Å
• b: 7.8109 ± 0.0002 Å
• c: 8.5294 ± 0.0002 Å
• α: 71.666 ± 0.001°
• β: 86.269 ± 0.001°
• γ: 86.169 ± 0.001°
• Cell volume: 371.586 ± 0.018 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No