Information card for entry 4024755

Structure parameters

• Formula: C13 H15 Cl2 F N2 O2
• Calculated formula: C13 H15 Cl2 F N2 O2
• SMILES: Cl[C@@]1(F)CN(Cc2ccc(N(=O)=O)cc2)C[C@](Cl)(C1)C.Cl[C@]1(F)CN(Cc2ccc(N(=O)=O)cc2)C[C@@](Cl)(C1)C
• Title of publication: Substitution Effect on the Cylization/Fluorination Reaction of N-Dienes in Superacid
• Authors of publication: Emilie Vardelle; Agnès Martin-Mingot; Marie-Paule Jouannetaud; Christian Bachmann; Jérôme Marrot; Sébastien Thibaudeau
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6025 - 6034
• a: 8.0746 ± 0.0002 Å
• b: 10.6307 ± 0.0003 Å
• c: 17.2901 ± 0.0005 Å
• α: 90°
• β: 93.471 ± 0.001°
• γ: 90°
• Cell volume: 1481.44 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No