Information card for entry 2204086

Structure parameters

• Chemical name: 1,3-Bis(2-furylmethylidene)-3,4,5,6-tetrahydropyrimidin-2(1H)-one
• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: [O-]C1=N(CCC[N+]1=Cc1ccco1)=Cc1ccco1
• Title of publication: 1,3-Bis(2-furylmethylidene)-3,4,5,6-tetrahydropyrimidin-2(1H)-one
• Authors of publication: You, Zhong-Lu; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1352 - o1353
• a: 7.725 ± 0.005 Å
• b: 15.67 ± 0.009 Å
• c: 10.342 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.9 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No