Information card for entry 1546188

Structure parameters

• Formula: C25 H19 N O
• Calculated formula: C25 H19 N O
• SMILES: c1(C2(c3ccccc3)c3c(cccc3)ON2c2ccccc2)ccccc1
• Title of publication: Highly Selective Synthesis of Dihydrobenzo[d]isoxazoles and Dihydrobenzo[d]oxazoles from Oximes and Arynes via in Situ Generation of Nitrones.
• Authors of publication: Yao, Tuanli; Ren, Beige; Wang, Bo; Zhao, Yanna
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3135 - 3138
• a: 10.4008 ± 0.0008 Å
• b: 19.8632 ± 0.0015 Å
• c: 8.9591 ± 0.0007 Å
• α: 90°
• β: 91.71 ± 0.002°
• γ: 90°
• Cell volume: 1850.1 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No