Crystallography Open Database

Information card for entry 1513233

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Structure parameters

Chemical name	Ethyl 4-(5-cyanooxazol-2-yl)benzoate
Formula	C13 H10 N2 O3
Calculated formula	C13 H10 N2 O3
SMILES	O(CC)C(=O)c1ccc(cc1)c1oc(C#N)cn1
Title of publication	Regioselective Functionalization of the Oxazole Scaffold Using TMP-Bases of Mg and Zn.
Authors of publication	Haas, Diana; Mosrin, Marc; Knochel, Paul
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6162 - 6165
a	4.5247 ± 0.0002 Å
b	28.9366 ± 0.0017 Å
c	9.1022 ± 0.0006 Å
α	90°
β	99.297 ± 0.006°
γ	90°
Cell volume	1176.09 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
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.	1513233.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.	1513233.cif
92104	2014-01-12	cif/ Adding structures of 1513233 via cif-deposit CGI script.	1513233.cif