Crystallography Open Database

Information card for entry 7111591

Preview

Coordinates	7111591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 N O8
Calculated formula	C33 H29 N O8
SMILES	o1c2CC(C/C(=C\c3ccc(N(=O)=O)cc3)c2c(c1c1ccccc1)C(OC)c1ccccc1)(C(=O)OC)C(=O)OC
Title of publication	Rhodium-catalyzed tandem nucleophilic addition/bicyclization of diyne-enones with alcohols: a modular entry to 2,3-fused bicyclic furans
Authors of publication	Zhao, Wanxiang; Zhang, Junliang
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	24
Pages of publication	4384 - 4386
a	10.1741 ± 0.0004 Å
b	10.9686 ± 0.0004 Å
c	14.9749 ± 0.0006 Å
α	80.837 ± 0.001°
β	73.106 ± 0.001°
γ	63.543 ± 0.001°
Cell volume	1430.68 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180229 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111591.cif
96690	2014-01-29	cif/ Adding structures of 7111591 via cif-deposit CGI script.	7111591.cif