Information card for entry 7154035

Structure parameters

• Formula: C14 H11 N O4
• Calculated formula: C14 H11 N O4
• SMILES: O1C(=O)c2cc(=O)n3c(c2C(=O)C1(C)C)cccc3
• Title of publication: Base-promoted annulation of α-hydroxy ketones and dimethyl but-2-ynedioate: straightforward access to pyrano[4,3-a]quinolizine-1,4,6(2H)-triones and 2H-pyran-2,5(6H)-diones.
• Authors of publication: He, Haitao; Qi, Chaorong; Ou, Yanglu; Xiong, Wenfang; Hu, Xiaohan; Ren, Yanwei; Jiang, Huanfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 41
• Pages of publication: 8128 - 8131
• a: 7.3551 ± 0.0015 Å
• b: 19.227 ± 0.004 Å
• c: 8.7515 ± 0.0018 Å
• α: 90°
• β: 110.65 ± 0.03°
• γ: 90°
• Cell volume: 1158.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No