Information card for entry 4501022

Structure parameters

• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: C1(=O)c2c3c(C(=O)N1[C@@H](C)C(=O)O)cccc3ccc2
• Title of publication: Structures of Bifunctional Molecules Containing Two Very Different Supramolecular Synthons: Carboxylic Acid and Strong π···π Stacking 1,8-Naphthalimide Ring
• Authors of publication: Reger, Daniel L.; Debreczeni, Agota; Horger, Jacob J.; Smith, Mark D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 4068
• a: 7.0532 ± 0.0003 Å
• b: 14.0806 ± 0.0006 Å
• c: 12.0234 ± 0.0006 Å
• α: 90°
• β: 90.999 ± 0.001°
• γ: 90°
• Cell volume: 1193.9 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No