Information card for entry 2209144

Structure parameters

• Common name: Modiolide A
• Chemical name: 5,8-dihydroxy-10-methyl-5,8,9,10-tetrahydro-2H-oxecin-2-one
• Formula: C10 H14 O4
• Calculated formula: C10 H14 O4
• SMILES: O1C(=O)C=C[C@H](O)C=C[C@@H](O)C[C@H]1C
• Title of publication: 5,8-Dihydroxy-10-methyl-5,8,9,10-tetrahydro-2<i>H</i>-oxecin-2-one
• Authors of publication: Hoong-Kun Fun; Weraphol Bhilabutra; Pittaya Tuntiwachwuttikul; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2478 - o2480
• a: 4.9431 ± 0.0001 Å
• b: 7.522 ± 0.0001 Å
• c: 27.2779 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1014.25 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes