Information card for entry 2236831

Structure parameters

• Common name: acetyldihydromicromylin A
• Chemical name: (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>- chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
• Formula: C17 H16 O7
• Calculated formula: C17 H16 O7
• SMILES: COc1cc2oc(=O)ccc2cc1[C@H]1O[C@H]([C@]2([C@@H]1O2)C)OC(C)=O
• Title of publication: (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>)-4-(7-Methoxy-2-oxo-2<i>H</i>-chromen-6-yl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl acetate
• Authors of publication: Phakhodee, Wong; Laphookhieo, Surat; Prior, Timothy John; Rujiwatra, Apinpus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3421 - o3422
• a: 10.4825 ± 0.0016 Å
• b: 6.9213 ± 0.0009 Å
• c: 11.0212 ± 0.0018 Å
• α: 90°
• β: 95.97 ± 0.007°
• γ: 90°
• Cell volume: 795.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes