Information card for entry 4500133

Structure parameters

• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: n1c(c(ccc1)C(=O)O)Nc1c(cc(cc1C)C)C
• Title of publication: Phase Transition from TwoZ′ = 1 Forms to aZ′ = 2 Form of a Concomitant Conformational Polymorphic System
• Authors of publication: Long, Sihui; Siegler, Maxime A.; Mattei, Alessandra; Li, Tonglei
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 414
• a: 14.2726 ± 0.0004 Å
• b: 8.647 ± 0.0003 Å
• c: 21.3133 ± 0.0008 Å
• α: 90°
• β: 95.9812 ± 0.0014°
• γ: 90°
• Cell volume: 2616.07 ± 0.15 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.1147
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No