Information card for entry 1502252

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: O(C(=O)N1O[C@H]2C=C[C@@H]1CC2)Cc1ccccc1
• Title of publication: Copper(II)-catalyzed room temperature aerobic oxidation of hydroxamic acids and hydrazides to acyl-nitroso and azo intermediates, and their Diels-Alder trapping.
• Authors of publication: Chaiyaveij, Duangduan; Cleary, Leah; Batsanov, Andrei S.; Marder, Todd B.; Shea, Kenneth J.; Whiting, Andrew
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3442 - 3445
• a: 6.0126 ± 0.0003 Å
• b: 10.4102 ± 0.0005 Å
• c: 10.6716 ± 0.0005 Å
• α: 65.453 ± 0.006°
• β: 88.454 ± 0.006°
• γ: 84.712 ± 0.007°
• Cell volume: 604.96 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No