Information card for entry 4022101

Structure parameters

• Formula: C18 H15 N O2
• Calculated formula: C18 H15 N O2
• SMILES: O1N2C(=O)CCC32c2c(C1(c1c3cccc1)C)cccc2
• Title of publication: Grignard Reagent-Mediated Conversion of an Acyl Nitroso-anthracene Cycloadduct to a Nitrone
• Authors of publication: Weibin Chen; Cynthia S. Day; S. Bruce King
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9221 - 9224
• a: 10.494 ± 0.004 Å
• b: 6.123 ± 0.002 Å
• c: 10.705 ± 0.004 Å
• α: 90°
• β: 93.923 ± 0.004°
• γ: 90°
• Cell volume: 686.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No