Information card for entry 2004843

Structure parameters

• Chemical name: azuleno[4,5-b]furan-2(3H)-one, 3a,4,5,7,8,9,9a,9b-octahydro-9-hydroxy- 3,6,9-trimethyl-[3S-(3α,3aα,9α,9aα,9bβ)]
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)CCC(=C1[C@@H]2[C@](C)(O)CC1)C
• Title of publication: The Guaianolide 11β<i>H</i>,13-Dihydromicheliolide
• Authors of publication: Castañeda-Acosta, J.; Fischer, N. H.; Fronczek, F. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1263 - 1266
• a: 8.5033 ± 0.0008 Å
• b: 8.8856 ± 0.0006 Å
• c: 10.773 ± 0.001 Å
• α: 101.29 ± 0.01°
• β: 97.7 ± 0.01°
• γ: 118.42 ± 0.01°
• Cell volume: 677.24 ± 0.14 ų
• Cell temperature: 299 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 2.72
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No