Crystallography Open Database

Information card for entry 1517398

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Structure parameters

Formula	C16 H14 O5
Calculated formula	C16 H14 O5
SMILES	O=C(c1ccccc1)[C@H](O)O[C@@H](O)C(=O)c1ccccc1.O=C(c1ccccc1)[C@@H](O)O[C@H](O)C(=O)c1ccccc1
Title of publication	Oxidative Coupling of Terminal Alkyne with α-Hydroxy Ketone: An Expedient Approach toward Ynediones.
Authors of publication	Zhang, Zeguang; Jiang, Xuefeng
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4400
a	10.1392 ± 0.0019 Å
b	6.5215 ± 0.0012 Å
c	22.148 ± 0.004 Å
α	90°
β	99.666 ± 0.006°
γ	90°
Cell volume	1443.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0492
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	1517398.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.	1517398.cif
123150	2014-09-06	cif/ Updating files of 1517398 Original log message: Adding full bibliography for 1517398.cif.	1517398.cif
122176	2014-08-18	cif/ Adding structures of 1517398 via cif-deposit CGI script.	1517398.cif