Information card for entry 2226256

Structure parameters

• Chemical name: Dimethyl 2-(2-quinolylmethyl)malonate
• Formula: C15 H15 N O4
• Calculated formula: C15 H15 N O4
• SMILES: O(C(=O)C(Cc1nc2ccccc2cc1)C(=O)OC)C
• Title of publication: Dimethyl 2-(2-quinolylmethyl)malonate
• Authors of publication: Liu, Shou-Xin; Zhang, Zhao-Hui; Yang, Yu-Feng; Zhen, Xiao-Li; Han, Jian-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1383
• a: 10.626 ± 0.002 Å
• b: 16.198 ± 0.003 Å
• c: 8.1859 ± 0.0016 Å
• α: 90°
• β: 107.92 ± 0.03°
• γ: 90°
• Cell volume: 1340.6 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes