Crystallography Open Database

Information card for entry 1513862

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Structure parameters

Formula	C14 H11 N O
Calculated formula	C14 H11 N O
SMILES	Cc1ccc(cc1)c1noc2c1cccc2
Title of publication	Palladium-catalyzed benzo[d]isoxazole synthesis by C–H activation/[4 + 1] annulation
Authors of publication	Duan, Pingping; Yang, Yunfang; Ben, Rong; Yan, Yiyong; Dai, Lu; Hong, Mei; Wu, Yun-Dong; Wang, Dongqi; Zhang, Xinhao; Zhao, Jing
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1574
a	25.1525 ± 0.0018 Å
b	11.425 ± 0.0004 Å
c	7.5575 ± 0.0003 Å
α	90°
β	94.475 ± 0.007°
γ	90°
Cell volume	2165.16 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.0701
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1513862.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.	1513862.cif
107092	2014-03-17	cif/ Adding structures of 1513862 via cif-deposit CGI script.	1513862.cif