Crystallography Open Database

Information card for entry 7226982

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Structure parameters

Formula	C19 H21 N O3 S
Calculated formula	C19 H21 N O3 S
SMILES	S1c2[nH]c3ccccc3c2[C@H](C[C@]21CCCC(=O)C2)C(=O)OCC
Title of publication	Remote Stereocontrolled Asymmetric 1,6-Addition/1,4-Addition Cascade Reactions between Cyclic Dienones and 2-Indolinethiones
Authors of publication	Sun, Xiaohua; Fei, Jie; Zou, Chuncheng; Lu, Min; Ye, Jinxing
Journal of publication	RSC Adv.
Year of publication	2016
a	7.8324 ± 0.0019 Å
b	10.981 ± 0.003 Å
c	20.695 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1779.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226982.cif
187720	2016-11-01	cif/ Adding structures of 7226980, 7226981, 7226982 via cif-deposit CGI script.	7226982.cif