Information card for entry 2000707

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: CCn1ccc2c3c1=C(CC)C(=O)C(=O)N3c1c2cccc1
• Title of publication: Structure of 3,4-diethylcanthine-5,6-dione
• Authors of publication: Sui, X.; Codding, P. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 8
• Pages of publication: 1516 - 1518
• a: 8.4118 ± 0.0002 Å
• b: 11.9934 ± 0.0004 Å
• c: 7.9901 ± 0.0004 Å
• α: 83.493 ± 0.003°
• β: 114.946 ± 0.003°
• γ: 101.598 ± 0.003°
• Cell volume: 715.59 ± 0.05 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: 1.54178 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No