Information card for entry 2019218

Structure parameters

• Common name: (+)-6-aminopenicillanic acid
• Chemical name: (2<i>S</i>,5<i>R</i>,6<i>R</i>)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• Formula: C8 H12 N2 O3 S
• Calculated formula: C8 H12 N2 O3 S
• SMILES: N12[C@H](C(S[C@@H]1[C@@H](C2=O)[NH3+])(C)C)C(=O)[O-]
• Title of publication: Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid
• Authors of publication: Saouane, Sofiane; Buth, Gernot; Fabbiani, Francesca P. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1238 - 1242
• a: 6.1954 ± 0.0004 Å
• b: 10.4543 ± 0.0007 Å
• c: 14.7654 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 956.33 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No