Information card for entry 1513946

Structure parameters

• Formula: C18 H17 Cl N4 O4
• Calculated formula: C18 H17 Cl N4 O4
• SMILES: ClC[C@@]1(CCC/C1=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccccc1
• Title of publication: Asymmetric Chlorination/Ring Expansion for the Synthesis of α-Quaternary Cycloalkanones.
• Authors of publication: Yin, Qin; You, Shu-Li
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1810 - 1813
• a: 8.2102 ± 0.001 Å
• b: 7.2353 ± 0.0009 Å
• c: 29.835 ± 0.004 Å
• α: 90°
• β: 90.168 ± 0.002°
• γ: 90°
• Cell volume: 1772.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No