Information card for entry 2211057

Structure parameters

• Chemical name: Methyl 1-(2-cyanoethyl)-2-oxocyclopentanecarboxylate
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: O=C1CCCC1(CCC#N)C(=O)OC
• Title of publication: Methyl 1-(2-cyanoethyl)-2-oxocyclopentanecarboxylate
• Authors of publication: Guang-Le, Zhao; Jiang-Sheng, Li; Lei, Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5095 - o5096
• a: 12.41 ± 0.03 Å
• b: 6.3 ± 0.016 Å
• c: 13.26 ± 0.04 Å
• α: 90°
• β: 112.59 ± 0.04°
• γ: 90°
• Cell volume: 957 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1442
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1476
• 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