Crystallography Open Database

Information card for entry 4110978

Preview

Coordinates	4110978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H29 Br N2 O4
Calculated formula	C36 H25 Br N2 O4
SMILES	Brc1ccc(C[C@H]2N(c3c(N(C2=O)C(=O)c2ccccc2)ccc(c3)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
Title of publication	Catalytic, Enantioselective Bifunctional Inverse Electron Demand Hetero-Diels-Alder Reactions of Ketene Enolates and o-Benzoquinone Diimides
Authors of publication	Ciby J. Abraham; Daniel H. Paull; Michael T. Scerba; James W. Grebinski; Thomas Lectka
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13370 - 13371
a	15.1342 ± 0.0019 Å
b	10.6675 ± 0.0015 Å
c	19.582 ± 0.002 Å
α	90°
β	101.9 ± 0.01°
γ	90°
Cell volume	3093.5 ± 0.7 Å³
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110978.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110978.cif
107638	2014-03-21	cif/4 Fixing some wrong formula/Z values	4110978.cif
60190	2012-06-14	cif/ Adding structures of 4110978 via cif-deposit CGI script.	4110978.cif