Information card for entry 2008520

Structure parameters

• Chemical name: dl-3-[[2,5-dihydro-3-methyl-2-oxo-5-furanyl]oxo]methylene-3,3a,6,6a- tetrahydro-2H-cyclopenta[b]furan-2-one
• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: O1C(=O)C(=C[C@@H]1O/C=C\1C(=O)O[C@@H]2[C@H]1C=CC2)C.O1C(=O)C(=C[C@H]1O/C=C\1C(=O)O[C@H]2[C@@H]1C=CC2)C
• Title of publication: A racemic strigol analogue at 100K
• Authors of publication: Rugutt, Joseph K.; Fronczek, Frank R.; Yarabe, Houphouet H.; Shamsi, Shahab A.; Henry III, Charles W.; Billiot, Eugene J.; Warner, Isiah M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 759 - 761
• a: 12.748 ± 0.002 Å
• b: 6.11 ± 0.003 Å
• c: 14.87 ± 0.006 Å
• α: 90°
• β: 99.51 ± 0.02°
• γ: 90°
• Cell volume: 1142.3 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.063
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.055
• Goodness-of-fit parameter for all reflections: 1.992
• Goodness-of-fit parameter for significantly intense reflections: 1.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No