Information card for entry 4510110

Structure parameters

• Formula: C15 H20 N2 O3
• Calculated formula: C15 H20 N2 O3
• SMILES: O.c1(ccc(cc1)C)C(=O)[O-].c1(N(C)C)cc[nH+]cc1
• Title of publication: Combinatorial Exploration of the Structural Landscape of Acid‒Pyridine Cocrystals
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1375
• a: 6.6469 ± 0.0008 Å
• b: 12.9935 ± 0.0015 Å
• c: 16.782 ± 0.002 Å
• α: 90°
• β: 94.544 ± 0.007°
• γ: 90°
• Cell volume: 1444.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No