Crystallography Open Database

Information card for entry 4031772

Preview

Coordinates	4031772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Br N O3 S
Calculated formula	C17 H16 Br N O3 S
SMILES	BrCC1N(S(=O)(=O)c2ccc(cc2)C)C(=O)c2ccccc2C1
Title of publication	An unexpected Bromolactamization of Olefinic Amides Using a Three-Component Co-catalyst System.
Authors of publication	Cheng, Yi An; Yu, Wesley Zongrong; Yeung, Ying-Yeung
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	2
Pages of publication	545 - 552
a	16.66 ± 0.009 Å
b	6.124 ± 0.004 Å
c	17.274 ± 0.01 Å
α	90°
β	106.504 ± 0.012°
γ	90°
Cell volume	1689.8 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
175795 (current)	2016-02-04	cif/ Updating files of 4031771, 4031772 Original log message: Adding full bibliography for 4031771--4031772.cif.	4031772.cif
171759	2015-12-30	cif/ Adding structures of 4031772 via cif-deposit CGI script.	4031772.cif