Information card for entry 2222299

Structure parameters

• Chemical name: 5-Ethyl-4a-methoxy-1,3-dimethyl-4a,5-dihydrobenzo[<i>g</i>]pteridine- 2,4(1<i>H</i>,3<i>H</i>)dione
• Formula: C15 H18 N4 O3
• Calculated formula: C15 H18 N4 O3
• SMILES: O=C1N(C)C(=O)N(C)C2=Nc3ccccc3N(CC)C12OC
• Title of publication: 5-Ethyl-4a-methoxy-1,3-dimethyl-4a,5-dihydrobenzo[<i>g</i>]pteridine-2,4(1<i>H</i>,3<i>H</i>)dione
• Authors of publication: Ménová, Petra; Eigner, Václav; Cibulka, Radek; Čejka, Jan; Dvořáková, Hana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1536 - o1537
• a: 10.3958 ± 0.0002 Å
• b: 12.7174 ± 0.0002 Å
• c: 10.9421 ± 0.0002 Å
• α: 90°
• β: 100.473 ± 0.0016°
• γ: 90°
• Cell volume: 1422.53 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9926
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes