Information card for entry 2016729

Structure parameters

• Chemical name: morpholinium <i>rac</i>-3-benzoyl-2-methylpropionate monohydrate
• Formula: C15 H23 N O5
• Calculated formula: C15 H23 N O5
• SMILES: C(=O)(C(C)CC(=O)c1ccccc1)[O-].C1COCC[NH2+]1.O
• Title of publication: <i>rac</i>-3-Benzoyl-2-methylpropionic acid and its organic salts: possibilities of Yang photocyclization in crystals
• Authors of publication: Bakowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o437 - o440
• a: 15.01 ± 0.005 Å
• b: 6.697 ± 0.002 Å
• c: 16.017 ± 0.005 Å
• α: 90°
• β: 99.21 ± 0.03°
• γ: 90°
• Cell volume: 1589.3 ± 0.9 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1299
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes