Information card for entry 4112059

Structure parameters

• Formula: C21 H12 O6
• Calculated formula: C21 H12 O6
• SMILES: O1c2c(C3(OC(=O)c4c3cccc4)c3ccc(O)c(c13)C=O)ccc(O)c2
• Title of publication: Detection of Homocysteine and Cysteine
• Authors of publication: Weihua Wang; Oleksandr Rusin; Xiangyang Xu; Kyu Kwang Kim; Jorge O. Escobedo; Sayo O. Fakayode; Kristin A. Fletcher; Mark Lowry; Corin M. Schowalter; Candace M. Lawrence; Frank R. Fronczek; Isiah M. Warner; Robert M. Strongin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15949 - 15958
• a: 7.891 ± 0.006 Å
• b: 21.304 ± 0.015 Å
• c: 9.977 ± 0.008 Å
• α: 90°
• β: 104.8 ± 0.03°
• γ: 90°
• Cell volume: 1622 ± 2 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.235
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No