Information card for entry 2023482

Structure parameters

• Chemical name: 4-({3-[(3,5-Dioxo-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-en-4-yl)methyl]phenyl}methyl)-4-azatetracyclo[5.3.2.0^2,6^.0^8,10^]dodec-11-ene-3,5-dione
• Formula: C30 H28 N2 O4
• Calculated formula: C30 H28 N2 O4
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@@H]1C=C[C@H]2[C@@H]2[C@H]1C2)Cc1cc(ccc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@@H]1C2
• Title of publication: Crystal structure of a bis-4-aza-tetra-cyclo[5.3.2.0^2,6.0^8,10]dodec-11-ene-3,5-dione compound.
• Authors of publication: Jiang, Christina Yu; Staples, Richard J.; Biros, Shannon M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 425 - 428
• a: 11.26039 ± 0.00013 Å
• b: 12.26667 ± 0.00015 Å
• c: 33.0963 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4571.51 ± 0.09 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No