Information card for entry 2243492

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione
• Formula: C17 H14 Br N O2
• Calculated formula: C17 H14 Br N O2
• SMILES: Brc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3[C@H]3[C@@H]2C3)cc1
• Title of publication: Syntheses and crystal structures of the anhydride 4-oxatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione and the related imide 4-(4-bromophenyl)-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione
• Authors of publication: Hulsman, Andrew; Lorenzana, Isabel; Schultz, Theodore; Squires, Breezy; Stenfors, Brock A.; Tolonen, Mason; Staples, Richard J.; Biros, Shannon M.; Winchester, William R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1311 - 1315
• a: 12.49907 ± 0.00016 Å
• b: 6.41302 ± 0.00008 Å
• c: 17.8772 ± 0.0002 Å
• α: 90°
• β: 99.8083 ± 0.0006°
• γ: 90°
• Cell volume: 1412.03 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 172.99 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: 0.0298
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes