Information card for entry 2210071

Structure parameters

• Chemical name: dimethyl indolizine-1,6-dicarboxylate
• Formula: C12 H11 N O4
• Calculated formula: C12 H11 N O4
• SMILES: O(C(=O)c1c2n(cc(cc2)C(=O)OC)cc1)C
• Title of publication: Dimethyl indolizine-1,6-dicarboxylate
• Authors of publication: Yong-Miao Shen; Hoong-Kun Fun; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4080 - o4081
• a: 14.3617 ± 0.0003 Å
• b: 3.8358 ± 0.0001 Å
• c: 19.4547 ± 0.0003 Å
• α: 90°
• β: 103.355 ± 0.001°
• γ: 90°
• Cell volume: 1042.75 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes