Information card for entry 2311185

Structure parameters

• Chemical name: (2<i>R</i>*,4<i>R</i>*,7<i>S</i>*,10<i>R</i>*,12<i>R</i>*)-3,11,13,15-Tetraoxapentacyclo[5.5.3.0^1,7^.0^2,4^.0^10,12^]pentadeca-5,8-dien-14-one
• Formula: C11 H8 O5
• Calculated formula: C11 H8 O5
• SMILES: O1C23[C@@H]4O[C@@H]4C=CC2(OC1=O)C=C[C@H]1O[C@@H]31.O1C23[C@H]4O[C@H]4C=CC2(OC1=O)C=C[C@@H]1O[C@H]31
• Title of publication: (2R*,4R*,7S*,10R*,12R*)-3,11,13,15-Tetra-oxa-penta-cyclo-[5.5.3.0(1,7).0(2,4).0(10,12)]penta-deca-5,8-dien-14-one.
• Authors of publication: Mehta, Goverdhan; Sen, Saikat; Kumar, C. S. Ananda
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: o1504 - 5
• a: 7.17 ± 0.003 Å
• b: 7.809 ± 0.003 Å
• c: 16.357 ± 0.006 Å
• α: 90°
• β: 93.301 ± 0.006°
• γ: 90°
• Cell volume: 914.3 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No