Information card for entry 2218115

Structure parameters

• Chemical name: Quinoxaline‒3-aminophenol‒water (2/1/2)
• Formula: C22 H23 N5 O3
• Calculated formula: C22 H23 N5 O3
• SMILES: n1ccnc2ccccc12.n1ccnc2ccccc12.c1(O)cc(N)ccc1.O.O
• Title of publication: Quinoxaline‒3-aminophenol‒water (2/1/2)
• Authors of publication: Czapik, Agnieszka; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o895
• a: 15.2951 ± 0.001 Å
• b: 7.1383 ± 0.0004 Å
• c: 20.1614 ± 0.0014 Å
• α: 90°
• β: 110.775 ± 0.008°
• γ: 90°
• Cell volume: 2058.1 ± 0.3 ų
• Cell temperature: 130 ± 0.2 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: 0.0602
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes