Information card for entry 2225181

Structure parameters

• Chemical name: 8-[2,3-dihydroxy-3-methylbutyl]-7-methoxy-2<i>H</i>-1-benzopyran-2-one
• Formula: C15 H18 O5
• Calculated formula: C15 H18 O5
• SMILES: o1c(=O)ccc2ccc(OC)c(c12)C[C@H](O)C(O)(C)C
• Title of publication: Meranzin hydrate from <i>Muraya paniculata</i>
• Authors of publication: Julaeha, Euis; Supratman, Unang; Mukhtar, Mat Ropi; Awang, Khalijah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o620
• a: 5.8061 ± 0.0007 Å
• b: 10.5146 ± 0.0013 Å
• c: 11.4477 ± 0.0014 Å
• α: 90°
• β: 91.547 ± 0.002°
• γ: 90°
• Cell volume: 698.61 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes