Information card for entry 2014572

Structure parameters

• Chemical name: (4R,5R,7S,8S,9S)-7-hydroxy-8-hydroxymethyl-4-methyl-perhydrocyclopenta[c]pyran- 1-one chloroform solvate
• Formula: C11 H17 Cl3 O4
• Calculated formula: C11 H17 Cl3 O4
• SMILES: O1C(=O)[C@H]2[C@@H]([C@H](C1)C)C[C@H](O)[C@@H]2CO.C(Cl)(Cl)Cl
• Title of publication: (4<i>R</i>,4a<i>R</i>,6<i>S</i>,7<i>S</i>,7a<i>S</i>)-6-Hydroxy-7-hydroxymethyl-4-methylperhydrocyclopenta[<i>c</i>]pyran-1-one chloroform solvate from <i>Valeriana laxiflora</i>
• Authors of publication: Khera, Smriti; Carducci, Michael D.; Gu, Jian-Qiao; Timmermann, Barbara N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o773 - o775
• a: 10.523 ± 0.003 Å
• b: 6.0404 ± 0.0015 Å
• c: 11.231 ± 0.003 Å
• α: 90°
• β: 94.478 ± 0.005°
• γ: 90°
• Cell volume: 711.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes