Crystallography Open Database

Information card for entry 1519293

1519292 << 1519293 >> 1519294

Preview

Coordinates	1519293.cif
External links	PubChem

Structure parameters

Formula	C15 H19 F O4
Calculated formula	C15 H19 F O4
SMILES	Fc1ccc(C(=O)[C@@H](O)[C@@H]2O[C@H](C(O)(C)C)CC2)cc1.Fc1ccc(C(=O)[C@H](O)[C@H]2O[C@@H](C(O)(C)C)CC2)cc1
Title of publication	(2S)-1-(4-Fluorophenyl)-2-hydroxy-2-((2S,5R)-5-(1-hydroxy-1-methylethyl)- tetrahydrofuran-2-yl)ethanone
Authors of publication	Hursthouse, Michael B.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	121
a	10.973 ± 0.002 Å
b	12.764 ± 0.003 Å
c	20.721 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2902.2 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.882
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519293.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519293.cif
135643	2015-05-06	cif/ Adding structures of 1519293 via cif-deposit CGI script.	1519293.cif