Information card for entry 2015169

Structure parameters

• Common name: deacetylcephalothin
• Chemical name: (6R,7R)-3-hydroxymethyl-8-oxo-7-(2-thiophen-2-ylacetylamino) -5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid]
• Formula: C14 H14 N2 O5 S2
• Calculated formula: C14 H14 N2 O5 S2
• SMILES: OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1cccs1
• Title of publication: The hydrogen-bonding network in deacetylcephalothin
• Authors of publication: Zachara, Janusz; Madura, Izabela D.; Zimniak, Andrzej; Oszczapowicz, Irena; Chrobak, Iwona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o625 - o627
• a: 9.6992 ± 0.0018 Å
• b: 6.4069 ± 0.0012 Å
• c: 12.919 ± 0.002 Å
• α: 90°
• β: 93.974 ± 0.014°
• γ: 90°
• Cell volume: 800.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes