Information card for entry 2223557

Structure parameters

• Common name: nidulin monohydrate
• Chemical name: (<i>E</i>)-2,4,7-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11<i>H</i>-dibenzo[<i>b</i>,<i>e</i>] [1,4]dioxepin-11-one monohydrate
• Formula: C20 H19 Cl3 O6
• Calculated formula: C20 H19 Cl3 O6
• SMILES: Clc1c2c(c(c(Cl)c1O)C)C(=O)Oc1c(c(c(Cl)c(c1O2)/C(=C/C)C)OC)C.O
• Title of publication: (<i>E</i>)-2,4,7-Trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]dioxepin-11-one monohydrate (nidulin monohydrate)
• Authors of publication: Aree, Thammarat; Surerum, Sanya; Ngamrojanavanich, Nattaya; Kittakoop, Prasat
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2470 - o2471
• a: 7.7706 ± 0.0004 Å
• b: 11.0374 ± 0.0005 Å
• c: 23.9428 ± 0.001 Å
• α: 90°
• β: 96.707 ± 0.002°
• γ: 90°
• Cell volume: 2039.45 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0704
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes