Information card for entry 1516517

Structure parameters

• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: N(c1cccc(C)c1O)(C)C(=O)c1ccccc1
• Title of publication: A Facile BPO-Mediated ortho-Hydroxylation and Benzoylation of N-Alkyl Anilines for Synthesis of 2-Benzamidophenols.
• Authors of publication: Zhang, Zhi-Jing; Quan, Xue-Jing; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3292 - 3295
• a: 10.2481 ± 0.0016 Å
• b: 10.1664 ± 0.0017 Å
• c: 12.1731 ± 0.0019 Å
• α: 90°
• β: 93.195 ± 0.003°
• γ: 90°
• Cell volume: 1266.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No