Information card for entry 4027837

Structure parameters

• Formula: C18 H13 N O3
• Calculated formula: C18 H13 N O3
• SMILES: O=C1/C(=N/OCC(=O)c2ccccc2)c2c(C=C1)cccc2
• Title of publication: Reaction of 1-Nitroso-2-naphthols with α-Functionalized Ketones and Related Compounds: The Unexpected Formation of Decarbonylated 2-Substituted Naphtho[1,2-d][1,3]oxazoles
• Authors of publication: Nayyef Aljaar; Chandi C. Malakar; Jürgen Conrad; Wolfgang Frey; Uwe Beifuss
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 154 - 166
• a: 8.2811 ± 0.0008 Å
• b: 21.745 ± 0.002 Å
• c: 7.6197 ± 0.0008 Å
• α: 90°
• β: 90.755 ± 0.007°
• γ: 90°
• Cell volume: 1372 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No