Information card for entry 1546110

Structure parameters

• Formula: C28 H24 Cl2 N2 O2
• Calculated formula: C28 H24 Cl2 N2 O2
• SMILES: c1(ccccc1)N1[C@H](C([C@H](c2ccccc2)O1)=N(c1ccccc1)=O)c1ccccc1.c1(ccccc1)N1[C@H](c2ccccc2)C([C@@H](c2ccccc2)O1)=N(c1ccccc1)=O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Ground-State Dioxygen Undergoes Metal-Free [3+2]-Annulations with Allenes and Nitrosoarenes Under Ambient Conditions
• Authors of publication: Liu, Rai-Shung; Liu, Jinxian; Skaria, Manisha; Sharma, Pankaj; Chiang, Yun-Wei
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 16.42 ± 0.002 Å
• b: 5.9044 ± 0.0008 Å
• c: 25.212 ± 0.003 Å
• α: 90°
• β: 90.487 ± 0.004°
• γ: 90°
• Cell volume: 2444.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2885
• Residual factor for significantly intense reflections: 0.2542
• Weighted residual factors for significantly intense reflections: 0.5938
• Weighted residual factors for all reflections included in the refinement: 0.6117
• Goodness-of-fit parameter for all reflections included in the refinement: 2.629
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No