Information card for entry 7109728

Structure parameters

• Formula: C7 H12 N2 O2
• Calculated formula: C7 H12 N2 O2
• Title of publication: An n‒>pi^*^ interaction reduces the electrophilicity of the acceptor carbonyl group
• Authors of publication: Amit Choudhary; Charles G. Fry; Kimberli J. Kamer; Ronald T. Raines
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8166
• a: 13.0221 ± 0.0004 Å
• b: 5.768 ± 0.0002 Å
• c: 10.4415 ± 0.0003 Å
• α: 90°
• β: 107.363 ± 0.001°
• γ: 90°
• Cell volume: 748.54 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No