Information card for entry 7222246

Structure parameters

• Formula: C18 H20 Cl N O4
• Calculated formula: C18 H20 Cl N O4
• SMILES: Clc1ccc(C(C[NH3+])CC(=O)[O-])cc1.O=C(O)c1ccc(cc1)C
• 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: 6.1768 ± 0.0012 Å
• b: 7.5101 ± 0.0015 Å
• c: 19.092 ± 0.004 Å
• α: 79.43 ± 0.03°
• β: 82.9 ± 0.03°
• γ: 84.25 ± 0.03°
• Cell volume: 861.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No