Information card for entry 4030965

Structure parameters

• Formula: C16 H15 N O4
• Calculated formula: C16 H14 N O4
• SMILES: c1(N(=O)=O)cccc(/C=C2\[C@H]3CC(=O)C=C[C@]3(OC2)C)c1.c1(N(=O)=O)cccc(/C=C2\[C@@H]3CC(=O)C=C[C@@]3(OC2)C)c1
• Title of publication: Palladium-catalyzed regioselective domino cyclization of cyclohexadienones.
• Authors of publication: Murthy, Akondi Srirama; Donikela, Sangeetha; Reddy, Cirandur Suresh; Chegondi, Rambabu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5566 - 5571
• a: 10.9511 ± 0.0005 Å
• b: 7.0532 ± 0.0003 Å
• c: 18.2429 ± 0.0009 Å
• α: 90°
• β: 94.658 ± 0.005°
• γ: 90°
• Cell volume: 1404.43 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2326
• Weighted residual factors for all reflections included in the refinement: 0.3051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No