Crystallography Open Database

Information card for entry 1511860

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Structure parameters

Formula	C22 H17 Br N4 O4 S
Calculated formula	C22 H17 Br N4 O4 S
SMILES	Brc1ccc([C@@H]2[C@@H](c3onc(c3N(=O)=O)C)C(=S)N[C@@]32C(=O)N(C)c2ccccc32)cc1
Title of publication	Highly efficient and stereocontrolled construction of 3,3'-pyrrolidonyl spirooxindoles via organocatalytic domino Michael/cyclization reaction.
Authors of publication	Liu, Xiong-Li; Han, Wen-Yong; Zhang, Xiao-Mei; Yuan, Wei-Cheng
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1246 - 1249
a	30.977 ± 0.002 Å
b	6.0722 ± 0.0004 Å
c	11.0436 ± 0.0008 Å
α	90°
β	91.291 ± 0.001°
γ	90°
Cell volume	2076.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0222
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
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.	1511860.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.	1511860.cif
85758	2013-05-07	cif/ Adding structures of 1511860 via cif-deposit CGI script.	1511860.cif