Information card for entry 7241620

Structure parameters

• Formula: C27 H35 Cl2 N3 O5
• Calculated formula: C27 H35 Cl2 N3 O5
• SMILES: n1cc(c(cc1)C)C.O.Clc1ccc(cc1)C(CC(=O)[O-])C[NH3+].Clc1ccc(cc1)C(CC(=O)[O-])C[NH3+]
• Title of publication: Multicomponent crystals of baclofen with acids and bases—conformational flexibility and synthon versatility
• Authors of publication: Malapile, Ramokone Junia; Nyamayaro, Kudzanai; Nassimbeni, Luigi R.; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 91 - 99
• a: 5.9469 ± 0.0012 Å
• b: 12.127 ± 0.002 Å
• c: 20.466 ± 0.004 Å
• α: 101.74 ± 0.03°
• β: 92 ± 0.03°
• γ: 101.56 ± 0.03°
• Cell volume: 1411.4 ± 0.5 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: 0.0582
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No