Information card for entry 7053965

Structure parameters

• Common name: Compound KO3
• Chemical name: (E)-3-[(3-hydroxypropylamino)-phenylmethylidene]-1,3-dihydro-2H- 1-phenylpyrido[2,3-b]pyrrolo[2,3-e]pyrazin-2-one monohydrate
• Formula: C25 H23 N5 O3
• Calculated formula: C25 H23 N5 O3
• SMILES: O=C1N(c2nc3c(nc2/C1=C(\NCCCO)c1ccccc1)nccc3)c1ccccc1.O
• Title of publication: Ratiometric fluorescent Zn2+ and In3+ receptors of fused pyrazine with an aminopropanol chain in acetonitrile
• Authors of publication: Ostrowska, Katarzyna; Kaźmierska, Alicja; Rąpała-Kozik, Maria; Kalinowska-Tłuścik, Justyna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 213
• a: 11.2202 ± 0.0002 Å
• b: 6.1966 ± 0.0004 Å
• c: 31.8009 ± 0.001 Å
• α: 90°
• β: 109.409 ± 0.002°
• γ: 90°
• Cell volume: 2085.37 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No