Information card for entry 2014750

Structure parameters

• Chemical name: 7-hydroxy-3-methoxy-4-methyl-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin- 1(8aH)-one
• Formula: C10 H14 N2 O3
• Calculated formula: C10 H14 N2 O3
• SMILES: n1c(=O)n2C[C@@H](O)CCc2c(c1OC)C
• Title of publication: Hydrogen-bonding and C—H···π interactions in 7-hydroxy-3-methoxy-4-methyl-5,6,7,8-tetrahydropyrido[1,2-<i>c</i>]pyrimidin-1(9<i>H</i>)-one
• Authors of publication: Cetina, Mario; Nagl, Ante; Prekupec, Svjetlana; Raić-Malić, Silvana; Mintas, Mladen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o158 - o160
• a: 9.955 ± 0.004 Å
• b: 6.9722 ± 0.0012 Å
• c: 14.673 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1018.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes