Information card for entry 2007929

Structure parameters

• Chemical name: 5,5'-bis(acetylamino)-2,2'-dihydroxybiphenyl monohydrate
• Formula: C16 H18 N2 O5
• Calculated formula: C16 H18 N2 O5
• SMILES: CC(=O)Nc1ccc(c(c1)c1cc(ccc1O)NC(=O)C)O.O
• Title of publication: An Oxidatively Coupled Dimer of Paracetamol
• Authors of publication: Clegg, William; Teat, Simon J.; Prasad, Korlakunte V. R.; Ristic, Radoljub I.; Sheen, David B.; Shepherd, Evelyn A.; Sherwood, John N.; Vrcelj, Ranko M.; Shepherd, Evelyn A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1881 - 1882
• a: 7.617 ± 0.003 Å
• b: 15.433 ± 0.006 Å
• c: 13.652 ± 0.005 Å
• α: 90°
• β: 90.112 ± 0.01°
• γ: 90°
• Cell volume: 1604.8 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.6874 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes