Crystallography Open Database

Information card for entry 1557778

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Coordinates	1557778.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
Formula	C18 H17 F3 O5
Calculated formula	C18 F3 O5
SMILES	FC(F)(F)[C@@](OC)(c1ccccc1)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1CCC=C2
Title of publication	Preparation and Determination of the Absolute Configuration of Optically Active 9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
Authors of publication	Hibbs, David E.; Hursthouse, Michael B.; Knutsen, Lars J. S.; Malik, K. M. Abdul; Olivo, Horacio F.; Roberts, Stanley M.; Varley, David R.; Xiong, Hui
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	122 - 127
a	6.831 ± 0.001 Å
b	11.481 ± 0.002 Å
c	21.788 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1708.8 ± 0.6 Å³
Ambient diffraction temperature	140 K
Number of distinct elements	4
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	0.0384
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250666 (current)	2020-04-10	cif/ Adding structures of 1557778 via cif-deposit CGI script.	1557778.cif