Crystallography Open Database

Information card for entry 1503435

Preview

Coordinates	1503435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Br N2 O5
Calculated formula	C17 H19 Br N2 O5
SMILES	Brc1ccc(C2N(N(C(=O)C=2)C(=O)OC(C)C)C(=O)OC(C)C)cc1
Title of publication	N-heterocyclic carbene catalyzed transformations of 3-halopropenals to the equivalents of beta-acylvinyl anions.
Authors of publication	Wu, Yihua; Yao, Weijun; Pan, Lianjie; Zhang, Yiping; Ma, Cheng
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	640 - 643
a	9.5516 ± 0.0006 Å
b	9.9896 ± 0.0005 Å
c	10.7976 ± 0.0007 Å
α	97.369 ± 0.002°
β	101.399 ± 0.002°
γ	107.244 ± 0.002°
Cell volume	945.15 ± 0.1 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
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.	1503435.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503435.cif
37306	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503435 via cif-deposit CGI script.	1503435.cif