Information card for entry 1502463

Structure parameters

• Formula: C10 H12 N2 O2
• Calculated formula: C10 H12 N2 O2
• SMILES: O(N=CNC(=O)C)Cc1ccccc1
• Title of publication: Alkoxyamine-derived formamidines: configurational control and molecular folding.
• Authors of publication: Zhao, Weiwen; Wang, Ruiyao; Mosey, Nicholas J.; Petitjean, Anne
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5160 - 5163
• a: 16.0446 ± 0.0014 Å
• b: 4.764 ± 0.0004 Å
• c: 13.4292 ± 0.0015 Å
• α: 90°
• β: 94.887 ± 0.007°
• γ: 90°
• Cell volume: 1022.75 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No