Crystallography Open Database

Information card for entry 2008520

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Preview

Coordinates	2008520.cif
Original IUCr paper	HTML

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 Å³
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 F_obs	No

Version history

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