Crystallography Open Database

Information card for entry 1555867

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Structure parameters

Formula	C17 H18 Cl N O2 S
Calculated formula	C17 H18 Cl N O2 S
SMILES	S=C(N(C)C)[C@](Oc1ccc(O)cc1)(c1cccc(Cl)c1)C
Title of publication	Pd-Catalyzed Site-Selective p-Hydroxyphenyloxylation of Benzylic α-C(sp<sup>3</sup>)-H Bonds with 1,4-Benzoquinone.
Authors of publication	Song, Guangjun; Zheng, Ziwei; Wang, Yanhui; Yu, Xinhong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	6002 - 6005
a	8.072 ± 0.004 Å
b	12.922 ± 0.006 Å
c	15.704 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1638 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1663
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1816
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555867.cif
239192	2019-11-24	cif/ Adding structures of 1555867 via cif-deposit CGI script.	1555867.cif