Information card for entry 7113660

Structure parameters

• Formula: C14 H19 N2 O2
• Calculated formula: C14 H19 N2 O2
• SMILES: O=N1=C([N](=O)C(CC1(C)C)(C)C)c1ccccc1
• Title of publication: A versatile synthesis of new pyrimidinyl nitronyl nitroxides
• Authors of publication: Brough, P.; Chiarelli, R.; Pécaut, J.; Rassat, A.; Rey, P.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 2722 - 2723
• a: 6.2438 ± 0.0005 Å
• b: 21.3603 ± 0.0017 Å
• c: 9.9984 ± 0.0008 Å
• α: 90°
• β: 96.862 ± 0.002°
• γ: 90°
• Cell volume: 1323.93 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104883
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No