Information card for entry 2201565

Structure parameters

• Common name: HEPTanalog
• Chemical name: 1-methoxymethyl-5-ethyl-6-(1-naphthyl)uracil
• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: N1(C(=O)NC(=O)C(=C1Cc1cccc2ccccc12)CC)COC
• Title of publication: 1-Methoxymethyl-5-ethyl-6-(1-naphthylmethyl)uracil
• Authors of publication: Ge Meng; Lin Hong Weng; Fen Er Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1075 - o1077
• a: 10.325 ± 0.004 Å
• b: 14.813 ± 0.005 Å
• c: 11.295 ± 0.004 Å
• α: 90°
• β: 110.709 ± 0.005°
• γ: 90°
• Cell volume: 1615.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.11
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes