Crystallography Open Database

Information card for entry 1517946

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Structure parameters

Formula	C14 H16 O6
Calculated formula	C14 H16 O6
SMILES	O1[C@@H](OC(=C\C=O)/c2ccccc2)[C@H](O)[C@@H](O)[C@H](O)C1
Title of publication	Four into one: organocatalyzed stereoselective conjugate addition of unprotected and unactivated carbohydrates.
Authors of publication	Matviitsuk, Anastassia; Berndt, Falko; Mahrwald, Rainer
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	5474 - 5477
a	6.8338 ± 0.0003 Å
b	7.2865 ± 0.0003 Å
c	28.1501 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1401.72 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0548
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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.	1517946.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.	1517946.cif
127239	2014-11-12	cif/ Updating files of 1517946, 1517947 Original log message: Adding full bibliography for 1517946--1517947.cif.	1517946.cif
125043	2014-10-07	cif/ Adding structures of 1517946 via cif-deposit CGI script.	1517946.cif