Information card for entry 1503409

Structure parameters

• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: Oc1c2c(cccc2)ccc1c1oc2c(n1)ccc(N(CC)CC)c2
• Title of publication: Unexpected reactivity of o-nitrosophenol with RCH(2)Br: C-H bond cleavage and annulation to benzoxazoles and benzoxazines (R = Alkynyl).
• Authors of publication: Yao, Wei; Huang, Dejian
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 736 - 738
• a: 8.3291 ± 0.0009 Å
• b: 13.3826 ± 0.0014 Å
• c: 15.8367 ± 0.0017 Å
• α: 90°
• β: 100.341 ± 0.002°
• γ: 90°
• Cell volume: 1736.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No