Information card for entry 7151496

Structure parameters

• Common name: (()3a-Pentafluoroethyl-3,4-dioxa-9b-aza- cyclopenta(a)naphthalene-2,5-dione
• Chemical name: (()3a-Pentafluoroethyl-3,4-dioxa-9b-aza-cyclopenta[a]naphthalene-2,5-dione
• Formula: C12 H6 F5 N O4
• Calculated formula: C12 H6 F5 N O4
• SMILES: FC(F)(C12OC(=O)CN2c2c(C(=O)O1)cccc2)C(F)(F)F
• Title of publication: Products from dehydration of dicarboxylic acids derived from anthranilic acid
• Authors of publication: Wiklund, Per; Romero, Ivan; Bergman, Jan
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 19
• Pages of publication: 3396
• a: 10.323 ± 0.001 Å
• b: 8.328 ± 0.001 Å
• c: 15.665 ± 0.001 Å
• α: 90 ± 1°
• β: 108.3 ± 0.01°
• γ: 90 ± 1°
• Cell volume: 1278.6 ± 0.2 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• 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: 0.138
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.172
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections: 2.455
• Goodness-of-fit parameter for significantly intense reflections: 1.554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.554
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No