Information card for entry 7222244

Structure parameters

• Formula: C14 H16 Cl N O6
• Calculated formula: C14 H16 Cl N O6
• SMILES: Clc1ccc(cc1)[C@H](CC(=O)O)C[NH3+].O=C(/C=C\C(=O)[O-])O
• Title of publication: Are gamma amino acids promising tools of crystal engineering? ‒ Multicomponent crystals of baclofen
• Authors of publication: Báthori, Nikoletta B.; Kilinkissa, Ornella E. Y.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 43
• Pages of publication: 8264
• a: 5.7206 ± 0.0011 Å
• b: 13.677 ± 0.003 Å
• c: 9.6377 ± 0.0019 Å
• α: 90°
• β: 106.78 ± 0.03°
• γ: 90°
• Cell volume: 722 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No