Information card for entry 2204104

Structure parameters

• Formula: C23 H25 N3 O4
• Calculated formula: C23 H25 N3 O4
• SMILES: o1c(=O)c(cc2cc(c(O)cc12)CCCCCC)c1nc(n[nH]1)c1ccccc1.O
• Title of publication: 6-Hexyl-7-hydroxy-3-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)-2<i>H</i>-chromen-2-one monohydrate
• Authors of publication: Baumer, Vyacheslav N.; Kovalenko, Sergiy M.; Sytnyk, Kostyantyn M.; Chernykh, Valentyn P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1417 - o1418
• a: 9.465 ± 0.002 Å
• b: 10.316 ± 0.002 Å
• c: 12.518 ± 0.003 Å
• α: 79.521 ± 0.017°
• β: 88.45 ± 0.017°
• γ: 64.259 ± 0.017°
• Cell volume: 1080.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes