Information card for entry 2232527

Structure parameters

• Common name: (6<i>R</i>,7<i>R</i>)-3-Hydroxymethyl-7-(2-phenylacetamido)-3-cephem- 4-carboxylic acid lactone
• Chemical name: <i>N</i>-[(4<i>R</i>,5<i>R</i>)-3,11-Dioxo-10-oxa-6-thia-2- azatricyclo[6.3.0.0^2,5^]undec-1(8)-en-4-yl]-2-phenylacetamide
• Formula: C16 H14 N2 O4 S
• Calculated formula: C16 H14 N2 O4 S
• SMILES: S1[C@H]2N(C(=O)[C@H]2NC(=O)Cc2ccccc2)C2=C(COC2=O)C1
• Title of publication: (6<i>R</i>,7<i>R</i>)-3-Hydroxymethyl-7-(2-phenylacetamido)-3-cephem-4-carboxylic acid lactone
• Authors of publication: Zhou, Xiao-Liang; Wang, Hao; Wang, Yan; Shi, Pei-Ji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3101
• a: 9.13 ± 0.0013 Å
• b: 9.706 ± 0.0014 Å
• c: 16.701 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0315
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes