Information card for entry 4025802

Structure parameters

• Formula: C24 H21 Cl N2 O3
• Calculated formula: C24 H21 Cl N2 O3
• SMILES: Clc1cc2c(cc1)c(=O)c1c3n2CCN3C(=C(C1c1ccccc1)C(=O)OCC)C
• Title of publication: Modulating the Reactivity of Heterocyclic Ketene Aminals in MCR: Selective Construction of Tetrahydrobenzo[b]imidazo[3,2,1-ij][1,8]naphthyridines
• Authors of publication: Li-Rong Wen; Chao Liu; Ming Li; Li-Juan Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7605 - 7614
• a: 15.082 ± 0.007 Å
• b: 9.455 ± 0.004 Å
• c: 28.43 ± 0.013 Å
• α: 90°
• β: 96.237 ± 0.01°
• γ: 90°
• Cell volume: 4030 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1628
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No