Crystallography Open Database

Information card for entry 1519322

1519321 << 1519322 >> 1519323

Preview

Coordinates	1519322.cif
External links	PubChem

Structure parameters

Formula	C15 H20 O4
Calculated formula	C15 H20 O4
SMILES	c1(ccccc1)C(=O)[C@H]([C@H]1CC[C@@H](C(C)(C)O)O1)O
Title of publication	(2S)-2-Hydroxy-2-((2S,5R*)-5-(1-hydroxy-1-methylethyl)tetrahydrofuran-2-yl)- 1-phenylethanone
Authors of publication	Hursthouse, Michael B.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	110
a	7.5556 ± 0.0003 Å
b	8.0446 ± 0.0003 Å
c	22.9549 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1395.24 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0565
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1519322.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.	1519322.cif
135673	2015-05-07	cif/ Adding structures of 1519322 via cif-deposit CGI script.	1519322.cif