Information card for entry 7218464

Structure parameters

• Formula: C8 H7 Cl O3
• Calculated formula: C8 H7 Cl O3
• SMILES: Clc1ccc(cc1)C(O)C(=O)O
• Title of publication: Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings
• Authors of publication: Coles, S. J.; Ellis, A. L.; Leung, K.; Sarson, J.; Threlfall, T. L.; Tizzard, G. J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10816
• a: 4.9711 ± 0.0004 Å
• b: 14.9062 ± 0.0012 Å
• c: 16.792 ± 0.0013 Å
• α: 88.109 ± 0.008°
• β: 85.871 ± 0.008°
• γ: 84.381 ± 0.009°
• Cell volume: 1234.68 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.305
• Residual factor for significantly intense reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.3039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No