Crystallography Open Database

Information card for entry 7217879

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Structure parameters

Formula	C18 H19 Cl N2 O5 S
Calculated formula	C18 H19 Cl N2 O5 S
SMILES	S=C1N[C@@H]([C@@H]([C@@]21c1c(N(C2=O)C)ccc(Cl)c1)C(=O)OCC)C(=O)OCC.S=C1N[C@H]([C@H]([C@]21c1c(N(C2=O)C)ccc(Cl)c1)C(=O)OCC)C(=O)OCC
Title of publication	A Highly Efficient DBU-Catalyzed Green Synthesis of Spirooxindoles
Authors of publication	Wang, Liqun; Zhang, Daming; li, jian; Xu, Guangyang; Sun, Jiangtao
Journal of publication	RSC Adv.
Year of publication	2014
a	6.712 ± 0.003 Å
b	11.442 ± 0.005 Å
c	13.092 ± 0.006 Å
α	90.454 ± 0.01°
β	99.008 ± 0.01°
γ	103.693 ± 0.01°
Cell volume	963.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1763
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7217879.cif
180509	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 7/21/78.	7217879.cif
122712	2014-09-02	cif/ Adding structures of 7217879 via cif-deposit CGI script.	7217879.cif