Information card for entry 2214252

Structure parameters

• Chemical name: Methyl 3-carboxy-7-(tert-butoxycarbonyl)-4,7-diazaheptanoate
• Formula: C12 H22 N2 O6
• Calculated formula: C12 H22 N2 O6
• SMILES: O(C(C)(C)C)C(=O)NCCNC(C(=O)O)CC(=O)OC
• Title of publication: Methyl 3-carboxy-7-(<i>tert</i>-butoxycarbonyl)-4,7-diazaheptanoate
• Authors of publication: Xu, Jia-Ying; Wu, Zhen-Yi; Wu, Wen-Yuan; Tian, Wen-Wen; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3079 - o3079
• a: 10.824 ± 0.002 Å
• b: 15.204 ± 0.003 Å
• c: 8.93 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1469.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes