Crystallography Open Database

Information card for entry 4031771

Preview

Coordinates	4031771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Br2 N2 O3 S
Calculated formula	C19 H16 Br2 N2 O3 S
SMILES	Brc1c2c(n3c1C(=O)N(S(=O)(=O)c1ccc(cc1)C)[C@@H](C3)CBr)cccc2
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	8.912 ± 0.0008 Å
b	5.8904 ± 0.0006 Å
c	18.4113 ± 0.0016 Å
α	90°
β	102.422 ± 0.003°
γ	90°
Cell volume	943.88 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0385
Weighted residual factors for all reflections included in the refinement	0.0393
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	4031771.cif
171758	2015-12-30	cif/ Adding structures of 4031771 via cif-deposit CGI script.	4031771.cif