Crystallography Open Database

Information card for entry 7056614

Preview

Coordinates	7056614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Cl N S
Calculated formula	C14 H10 Cl N S
SMILES	c1c(c2ccccc2[nH]1)Sc1ccc(cc1)Cl
Title of publication	Combined Experimental/theoretical Study on D-Glucosamine Promoted Regioselective Sulfenylation of Indoles Catalyzed by Copper
Authors of publication	Ge, Xin; Sun, Fengli; Liu, Xuemin; Chen, Xinzhi; Qian, Chao; Zhou, Shaodong
Journal of publication	New J. Chem.
Year of publication	2017
a	14.4123 ± 0.0005 Å
b	5.7309 ± 0.0002 Å
c	16.0699 ± 0.0005 Å
α	90°
β	113.838 ± 0.001°
γ	90°
Cell volume	1214.07 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0244
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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