Crystallography Open Database

Information card for entry 1514661

Preview

Coordinates	1514661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Br3 N O4 S
Calculated formula	C34 H30 Br3 N O4 S
SMILES	Brc1ccc(cc1)/C(=C1/C(=O)C[C@H]([C@@H]1c1ccc(cc1)Br)c1ccc(cc1)Br)NS(=O)(=O)c1ccc(cc1)C.CC(=O)C
Title of publication	cis-Enals in N-heterocyclic carbene-catalyzed reactions: distinct stereoselectivity and reactivity
Authors of publication	Chen, Xingkuan; Fang, Xinqiang; Chi, Yonggui Robin
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2613
a	11.8916 ± 0.0003 Å
b	15.4391 ± 0.0004 Å
c	17.7101 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3251.5 ± 0.15 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0997
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514661.cif
110214	2014-04-18	cif/ Adding structures of 1514661 via cif-deposit CGI script.	1514661.cif