Information card for entry 1520368

Structure parameters

• Formula: C12 H13 N O2
• Calculated formula: C12 H13 N O2
• SMILES: C(=O)(c1cc2c(cc1)N=C(C2(C)C)C)O
• Title of publication: C12H13NO2
• Authors of publication: Holliman, Peter J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 718
• a: 39.9227 ± 0.0015 Å
• b: 8.317 ± 0.0003 Å
• c: 12.9213 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4290.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No