Information card for entry 4021849

Structure parameters

• Formula: C11 H11 Cl2 N O2
• Calculated formula: C11 H11 Cl2 N O2
• SMILES: ClC1=C(C(=O)C(=C(Cl)C1=O)C)N1CCCC1
• Title of publication: Photoactivation of Amino-Substituted 1,4-Benzoquinones for Release of Carboxylate and Phenolate Leaving Groups Using Visible Light
• Authors of publication: Yugang Chen; Mark G. Steinmetz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6053 - 6060
• a: 8.6303 ± 0.0006 Å
• b: 7.5224 ± 0.0005 Å
• c: 17.1285 ± 0.0012 Å
• α: 90°
• β: 98.932 ± 0.001°
• γ: 90°
• Cell volume: 1098.51 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0308
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No