Information card for entry 1514928

Structure parameters

• Common name: 2-Morpholin-4-yl-ethyl-ammonium mandelate
• Formula: C14 H21 N2 O4
• Calculated formula: C14 H21 N2 O4
• SMILES: O1CCN(CC1)CC[NH3+].c1ccccc1C(O)C(=O)[O-]
• Title of publication: Matrixes in UV-MALDI mass spectrometry ‒ crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids
• Authors of publication: Ivanova, Bojidarka B.
• Journal of publication: Analytical Methods
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2247
• a: 11.024 ± 0.004 Å
• b: 9.29 ± 0.003 Å
• c: 29.254 ± 0.011 Å
• α: 90°
• β: 98.054 ± 0.012°
• γ: 90°
• Cell volume: 2966.4 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1476
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2603
• Weighted residual factors for all reflections included in the refinement: 0.2981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1513042
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No