Information card for entry 1520365

Structure parameters

• Formula: C12 H16 N2 O2
• Calculated formula: C12 H16 N2 O2
• SMILES: C(=O)(c1ccc(cc1)N/N=C(\C)C(C)C)O
• Title of publication: C12H16N2O2
• Authors of publication: Holliman, Peter J.; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 713
• a: 19.919 ± 0.0015 Å
• b: 4.7488 ± 0.0004 Å
• c: 12.3797 ± 0.0011 Å
• α: 90°
• β: 95.736 ± 0.005°
• γ: 90°
• Cell volume: 1165.15 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No