Crystallography Open Database

Information card for entry 1542379

Preview

Structure parameters

Formula	C25.5 H25 Cl3 N2 O3 S
Calculated formula	C25.5 H25 Cl3 N2 O3 S
SMILES	S(=O)(=O)(N[C@]1(c2ccccc2)c2c(N(Cc3c(Cl)cccc3Cl)C1=O)cccc2)C(C)(C)C.ClCCl
Title of publication	Pd(II)-Catalyzed Asymmetric Addition of Arylboronic Acids to Isatin-Derived Ketimines.
Authors of publication	He, Qun; Wu, Liang; Kou, Xuezhen; Butt, Nicholas; Yang, Guoqiang; Zhang, Wanbin
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	288 - 291
a	9.4307 ± 0.0005 Å
b	15.3888 ± 0.0008 Å
c	35.4348 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5142.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0315
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542379.cif
214153	2019-03-18	cif/1 Fixing Z values and formulae	1542379.cif
175740	2016-02-04	cif/ Adding structures of 1542379 via cif-deposit CGI script.	1542379.cif