Information card for entry 2001786

Structure parameters

• Formula: C16 H15 N3 O4
• Calculated formula: C16 H15 N3 O4
• SMILES: O=C1N2N([C@@H]3C=C[C@H]2[C@@]24[C@@]3(C=CC=C2)C4C(=O)OC)C(=O)N1C
• Title of publication: Structures of Diels‒Alder mono-adducts of 4-phenyl- or 4-methyl-1,2,4-triazolidine-3,5-dione with 11-substituted-1,6-methano[10]annulene
• Authors of publication: Ashkenazi, P.; Kaftory, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 4
• Pages of publication: 731 - 735
• a: 6.421 ± 0.003 Å
• b: 10.872 ± 0.005 Å
• c: 10.564 ± 0.005 Å
• α: 90°
• β: 91.05 ± 0.02°
• γ: 90°
• Cell volume: 737.3 ± 0.6 ų
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No