Information card for entry 2001684

Structure parameters

• Formula: C28 H23 N6 O5
• Calculated formula: C28 H22 N6 O5
• SMILES: O=C1N2N([C@@H]3C=C[C@H]2C24C3([C@H]3N5N([C@@H]2C=C3)C(=O)N(C5=O)c2ccccc2)C4)C(=O)N1c1ccccc1.OCCO
• Title of publication: Structures of Diels–Alder reaction bis-adducts of 4-phenyl- or 4-methyl-1,2,4-triazoline-3,5-dione with 1,6-methano[10]annulene
• Authors of publication: Agmon, I.; Ashkenazi, P.; Kaftory, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 911 - 914
• a: 12.673 ± 0.006 Å
• b: 11.431 ± 0.006 Å
• c: 9.439 ± 0.005 Å
• α: 68.49 ± 0.03°
• β: 111.39 ± 0.03°
• γ: 97.72 ± 0.03°
• Cell volume: 1184.5 ± 1.1 ų
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No