Crystallography Open Database

Information card for entry 2238848

Preview

Coordinates	2238848.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
Formula	C21 H16 Br N O3
Calculated formula	C21 H16 Br N O3
SMILES	CCOC(=O)c1c(C)onc1c1c2ccccc2c(c2c1cccc2)Br
Title of publication	Ethyl 3-(10-bromoanthracen-9-yl)-5-methyl-1,2-oxazole-4-carboxylate
Authors of publication	Li, Chun; Campbell, Michael J.; Weaver, Matthew J.; Duncan, Nathan S.; Hunting, Janet L.; Natale, Nicholas R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1804 - o1805
a	8.8437 ± 0.0001 Å
b	16.7099 ± 0.0002 Å
c	11.7157 ± 0.0002 Å
α	90°
β	92.419 ± 0.001°
γ	90°
Cell volume	1729.77 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0257
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238848.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238848.cif
92077	2014-01-12	cif/ Adding structures of 2238848 via cif-deposit CGI script.	2238848.cif