Information card for entry 2311263

Structure parameters

• Formula: C14 H19 N O
• Calculated formula: C14 H19 N O
• SMILES: N1([C@@H](CC(=O)CC1)C)[C@@H](C)c1ccccc1
• Title of publication: Use of intensity quotients and differences in absolute structure refinement.
• Authors of publication: Parsons, Simon; Flack, Howard D.; Wagner, Trixie
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 3
• Pages of publication: 249 - 259
• a: 6.816 ± 0.002 Å
• b: 8.446 ± 0.003 Å
• c: 21.186 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1219.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No