Crystallography Open Database

Information card for entry 7217635

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Structure parameters

Formula	C17 H17 N O8
Calculated formula	C17 H17 N O8
SMILES	n12c(c(c(c1C(=O)OC)C(=O)OC)C(=O)OC)cc(cc2)C(=O)OCC
Title of publication	Copper(II)-Catalyzed Cleavage of Carbon-Carbon Triple Bond to Synthesize 1,2,3-Triesterindolizines
Authors of publication	Sun, Jin Wei; Hu, Hua You; Wang, Fu Yao; Wu, Hui; Liu, Yun
Journal of publication	RSC Advances
Year of publication	2014
a	8.619 ± 0.0003 Å
b	27.0157 ± 0.001 Å
c	7.3823 ± 0.0003 Å
α	90°
β	94.789 ± 0.002°
γ	90°
Cell volume	1712.96 ± 0.11 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	0.0494
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217635.cif
180507	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217635.cif
121780	2014-08-08	cif/ Adding structures of 7217635 via cif-deposit CGI script.	7217635.cif