Information card for entry 2311142

Structure parameters

• Chemical name: 14-Bromo-12-chloro-2,16-dioxapentacyclo[7.7.5.0^1,21^.0^3,8^.0^10,15^]henicosa-3(8),10,12,14-tetraene-7,20-dione
• Formula: C19 H16 Br Cl O4
• Calculated formula: C19 H16 Br Cl O4
• SMILES: Brc1cc(Cl)cc2c1O[C@@]13OC4=C([C@H]2[C@@H]3C(=O)CCC1)C(=O)CCC4.Brc1cc(Cl)cc2c1O[C@]13OC4=C([C@@H]2[C@H]3C(=O)CCC1)C(=O)CCC4
• Title of publication: 14-Bromo-12-chloro-2,16-dioxa-penta-cyclo-[7.7.5.0(1,21).0(3,8).0(10,15)]henicosa-3(8),10,12,14-tetra-ene-7,20-dione.
• Authors of publication: Kennedy, Alan R.; Akkurt, Mehmet; Mohamed, Shaaban K.; Abdelhamid, Antar A.; Marzouk, Adel A. E.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 5
• Pages of publication: o769 - 70
• a: 10.2741 ± 0.0006 Å
• b: 10.28 ± 0.0006 Å
• c: 15.8581 ± 0.0008 Å
• α: 90°
• β: 102.073 ± 0.005°
• γ: 90°
• Cell volume: 1637.85 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0911
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No