Information card for entry 2227266

Structure parameters

• Chemical name: [1<i>R</i>-(1α,2α,4α,5β,6α,7α)]-4-Benzoyloxymethyl-5,6-dihydroxy- 3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetate
• Formula: C16 H16 O7
• Calculated formula: C16 H16 O7
• SMILES: O(C(=O)c1ccccc1)C[C@@]12O[C@@H]1[C@@H]1O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C
• Title of publication: [1<i>R</i>-(1α,2α,4α,5β,6α,7α)]-4-Benzoyloxymethyl-5,6-dihydroxy-3,8-dioxatricyclo[5.1.0.0^2,4^]octan-5-yl acetate (3-deacetylcrotepoxide) from <i>Kaempferia rotunda</i> Val.
• Authors of publication: Sirat, Hasnah Mohd; Feng, Yau Sui; Awang, Khalijah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2945
• a: 5.7451 ± 0.0007 Å
• b: 7.1746 ± 0.0009 Å
• c: 35.708 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1471.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes