Information card for entry 7242657

Structure parameters

• Chemical name: 2-Chloro-1-iodo-4-nitronaphthalene
• Formula: C10 H5 Cl I N O2
• Calculated formula: C10 H5 Cl I N O2
• SMILES: Ic1c(Cl)cc(N(=O)=O)c2c1cccc2
• Title of publication: An aza-Diels–Alder approach to chlorinated quinolines, benzoquinolines, and polybenzoquinolines
• Authors of publication: Kim, Juhwan; Umerani, Mehran J.; Kurakake, Reina; Qin, Huiting; Ziller, Joseph W.; Gorodetsky, Alon A.; Park, Young S.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 13722 - 13730
• a: 8.8632 ± 0.0005 Å
• b: 9.5113 ± 0.0006 Å
• c: 13.014 ± 0.0008 Å
• α: 102.966 ± 0.0006°
• β: 90.5478 ± 0.0007°
• γ: 109.479 ± 0.0006°
• Cell volume: 1003.66 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No