Crystallography Open Database

Information card for entry 1543527

Preview

Coordinates	1543527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N O2 S
Calculated formula	C20 H15 N O2 S
SMILES	S(=O)(=O)(c1c2c([nH]c1c1ccccc1)cccc2)c1ccccc1
Title of publication	tert-Butyl Hydroperoxide (TBHP)-Initiated Vicinal Sulfonamination of Alkynes: A Radical Annulation toward 3-Sulfonylindoles.
Authors of publication	Chen, Fei; Meng, Qiang; Han, Shang-Qing; Han, Bing
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3330 - 3333
a	10.7582 ± 0.0003 Å
b	15.1305 ± 0.0005 Å
c	20.2832 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3301.64 ± 0.18 Å³
Cell temperature	294.59 ± 0.1 K
Ambient diffraction temperature	294.59 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
184982 (current)	2016-08-05	cif/ Updating files of 1543527 Original log message: Adding full bibliography for 1543527.cif.	1543527.cif
183913	2016-06-25	cif/ Adding structures of 1543527 via cif-deposit CGI script.	1543527.cif