Crystallography Open Database

Information card for entry 1504310

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Structure parameters

Formula	C17 H16 N2 O5
Calculated formula	C17 H16 N2 O5
SMILES	c1cccc(C(=O)NCc2c(cccc2OC(=O)C)OC(=O)C)n1
Title of publication	Palladium-catalyzed aryl C-H bonds activation/acetoxylation utilizing a bidentate system.
Authors of publication	Gou, Fa-Rong; Wang, Xiang-Chuan; Huo, Peng-Fei; Bi, Hai-Peng; Guan, Zheng-Hui; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5726 - 5729
a	9.6975 ± 0.001 Å
b	17.478 ± 0.0019 Å
c	9.6297 ± 0.001 Å
α	90°
β	93.354 ± 0.005°
γ	90°
Cell volume	1629.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0614
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504310.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.	1504310.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504310.cif
39595	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504310 via cif-deposit CGI script.	1504310.cif