Information card for entry 4082232

Structure parameters

• Formula: C16 H16 N2 O3
• Calculated formula: C16 H16 N2 O3
• SMILES: C1C=C[C@H]2[C@H](C[C@H](Cn3cnc4ccccc4c3=O)O2)O1.C1C=C[C@@H]2[C@@H](C[C@@H](Cn3cnc4ccccc4c3=O)O2)O1
• Title of publication: Regio- and Stereospecific Uncatalyzed Reactions of Electron-Rich Arenes and Olefins at Organomolybdenum Enantiomeric Scaffolds
• Authors of publication: Chen, Wenyong; Sana, Kasinath; Jiang, Yi; Meyer, Esmerelda V. S.; Lapp, Stacey; Galinski, Mary R.; Liebeskind, Lanny S.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7594
• a: 13.934 ± 0.002 Å
• b: 11.833 ± 0.0018 Å
• c: 8.6474 ± 0.0014 Å
• α: 90°
• β: 107.603 ± 0.003°
• γ: 90°
• Cell volume: 1359 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.18 K
• Number of distinct elements: 4
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No