Crystallography Open Database

Information card for entry 1504174

Preview

Coordinates	1504174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 Br3 N6 O4
Calculated formula	C31 H29 Br3 N6 O4
SMILES	Brc1ccc(NC(=O)C(C2=C(CCCC2)CC(=O)NC(=O)Nc2ccc(Br)cc2)C#N)cc1.Brc1ccc(NC(=O)N)cc1
Title of publication	Hydride-induced novel cyclization of dienedinitriles leading to multifunctionalized cyclopentadienes.
Authors of publication	Zhang, Hui-Jun; Meng, Tianhao; Demerseman, Bernard; Bruneau, Christian; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4458 - 4461
a	10.299 ± 0.002 Å
b	12.584 ± 0.003 Å
c	12.776 ± 0.003 Å
α	82.36 ± 0.03°
β	88.14 ± 0.03°
γ	72.95 ± 0.03°
Cell volume	1568.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0672
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	1504174.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504174.cif
39448	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504174 via cif-deposit CGI script.	1504174.cif