Information card for entry 1546463

Structure parameters

• Formula: C21 H19 N O
• Calculated formula: C21 H19 N O
• SMILES: c1(ccc(cc1)C)C1(C)N(c2ccccc2)c2c(cccc2)O1
• 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: 9.468 ± 0.003 Å
• b: 19.074 ± 0.007 Å
• c: 9.275 ± 0.003 Å
• α: 90°
• β: 103.8 ± 0.02°
• γ: 90°
• Cell volume: 1626.6 ± 1 ų
• Cell temperature: 276 ± 2 K
• Ambient diffraction temperature: 276 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No