Crystallography Open Database

Information card for entry 7226980

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Structure parameters

Formula	C27 H29 N O3 S
Calculated formula	C27 H29 N O3 S
SMILES	S1[C@@]2(CC(=O)CCC2)C[C@@H](c2c3ccccc3n(c12)C(=O)OC(C)(C)C)c1ccccc1
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	11.477 ± 0.005 Å
b	19.264 ± 0.008 Å
c	21.97 ± 0.009 Å
α	90°
β	90.732 ± 0.005°
γ	90°
Cell volume	4857 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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.	7226980.cif
187720	2016-11-01	cif/ Adding structures of 7226980, 7226981, 7226982 via cif-deposit CGI script.	7226980.cif