Information card for entry 2235015

Structure parameters

• Chemical name: oxaline
• Formula: C24 H25 N5 O4
• Calculated formula: C24 H25 N5 O4
• SMILES: [C@]123[C@](c4ccccc4N1OC)(C=C(C(=O)N2C(=C\c1cnc[nH]1)\C(=O)N3)OC)C(C=C)(C)C
• Title of publication: Redetermined structure of oxaline: absolute configuration using Cu <i>K</i>α radiation
• Authors of publication: Qu, Peng; Wu, Zhi-Yong; Zhu, Wei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1626
• a: 10.7897 ± 0.0002 Å
• b: 13.2457 ± 0.0003 Å
• c: 15.6436 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2235.74 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes