Information card for entry 7213299

Structure parameters

• Chemical name: Cefadroxil/2,7-dihydroxynaphthalene
• Formula: C42 H56 N6 O19 S2
• Calculated formula: C42 H42 N6 O19 S2
• SMILES: S1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@H]([NH3+])c1ccc(cc1)O)C(=O)[O-])C.S1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@H]([NH3+])c1ccc(cc1)O)C(=O)[O-])C.c1(O)ccc2c(c1)cc(O)cc2.O.O.O.O.O.O.O
• Title of publication: Induced fit phenomena in clathrate structures of cephalosporins
• Authors of publication: Kemperman, Gerardus J.; de Gelder, Rene; Dommerholt, Frederik J.; Raemakers-Franken, Petronella C.; Klunder, Antonius J. H.; Zwanenburg, Binne
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1425
• a: 7.0902 ± 0.0007 Å
• b: 21.273 ± 0.003 Å
• c: 31.004 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4676.3 ± 1 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections: 0.3064
• Weighted residual factors for significantly intense reflections: 0.2737
• Weighted residual factors for all reflections included in the refinement: 0.3064
• Goodness-of-fit parameter for all reflections: 1.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No