Information card for entry 2102514

Structure parameters

• Chemical name: Calcium bis(phenxypenicillin) dihydrate
• Formula: C32 H38 Ca N4 O12 S2
• Calculated formula: C32 Ca N4 O12 S2
• SMILES: [Ca]([OH2])([OH2])(OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)COc1ccccc1)C2=O)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)COc1ccccc1)C2=O
• Title of publication: 30 Space-group corrections: two examples of false polymorphism and one of incorrect interpretation of the fine details of an IR spectrum
• Authors of publication: Prof. Clemente Dore Augusto; Prof. Marzotto Armando
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 287 - 292
• a: 19.036 ± 0.01 Å
• b: 6.508 ± 0.002 Å
• c: 29.178 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3615 ± 3 ų
• Cell temperature: 0 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No