Information card for entry 4035531

Structure parameters

• Formula: C16 H12 Cl N O
• Calculated formula: C16 H12 Cl N O
• SMILES: Clc1ccc(Nc2c(O)ccc3c2cccc3)cc1
• Title of publication: Direct ortho-Selective Amination of 2-Naphthol and Its Analogues with Hydrazines.
• Authors of publication: Jia, Lei; Tang, Qiang; Luo, Meiming; Zeng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 5082 - 5091
• a: 5.66017 ± 0.00017 Å
• b: 14.8733 ± 0.0005 Å
• c: 15.3378 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1291.22 ± 0.07 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 5
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No