Information card for entry 2311428

Structure parameters

• Common name: α-Aminomethylidene-2,3-pentamethylenepyrido[2,3-<i>d</i>]pyrimidin-4-one
• Chemical name: (<i>E</i>)-11-(Aminomethylene)-8,9,10,11-tetrahydropyrido[2',3':4,5]pyrimido[1,2-<i>a</i>]azepin-5(7<i>H</i>)-one
• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• SMILES: O=c1n2c(nc3ncccc13)C(=C\N)\CCCC2
• Title of publication: Unusual formation of (<i>E</i>)-11-(amino-methyl-ene)-8,9,10,11-tetra-hydro-pyrido[2',3':4,5]pyrimido[1,2-<i>a</i>]azepin-5(7<i>H</i>)-one and its crystal structure.
• Authors of publication: Khodjaniyazov, Khamid U.; Makhmudov, Utkir S.; Turgunov, Kambarali K.; Elmuradov, Burkhon Z.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1497 - 1500
• a: 8.726 ± 0.0007 Å
• b: 15.236 ± 0.003 Å
• c: 8.6642 ± 0.0007 Å
• α: 90°
• β: 98.046 ± 0.008°
• γ: 90°
• Cell volume: 1140.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No