Information card for entry 4027291

Structure parameters

• Formula: C14 H7 Cl5 O2
• Calculated formula: C14 H7 Cl5 O2
• SMILES: Cl[C@@]12C(=C(Cl)[C@@](Cl)(C(=O)C1=O)C[C@@H]2c1ccc(Cl)cc1)Cl.Cl[C@]12C(=C(Cl)[C@](Cl)(C(=O)C1=O)C[C@H]2c1ccc(Cl)cc1)Cl
• Title of publication: Substituent-Induced Switch of the Role of Charge-Transfer Complexes in the Diels-Alder Reactions of o-Chloranil and Styrenes
• Authors of publication: Sergiy V. Rosokha; Vasiliy Korotchenko; Charlotte L. Stern; Vladimir Zaitsev; Jeremy T. Ritzert
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5971 - 5981
• a: 8.10471 ± 0.00007 Å
• b: 10.58276 ± 0.00009 Å
• c: 11.01017 ± 0.0001 Å
• α: 70.911 ± 0.0003°
• β: 87.9066 ± 0.0004°
• γ: 82.4967 ± 0.0004°
• Cell volume: 884.756 ± 0.014 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No