Information card for entry 7153404

Structure parameters

• Formula: C23 H15 I N2 O4
• Calculated formula: C23 H15 I N2 O4
• SMILES: Ic1c(c2c(C(=O)OC)cccc2)c2C(=O)c3ccccc3C(=O)c2nc1.N#CC
• Title of publication: Azaanthraquinone assembly from N-propargylamino quinone via iodine-induced 6-endo-dig electrophilic cyclization.
• Authors of publication: Fei, Na; Hou, Qiwen; Wang, Shaozhong; Wang, Huaqin; Yao, Zhu-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4096 - 4103
• a: 10.348 ± 0.002 Å
• b: 21.379 ± 0.004 Å
• c: 9.921 ± 0.002 Å
• α: 90°
• β: 111.7 ± 0.03°
• γ: 90°
• Cell volume: 2039.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No