Crystallography Open Database

Information card for entry 4110977

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Structure parameters

Formula	C30 H20 Br F3 N2 O3
Calculated formula	C30 H20 Br F3 N2 O3
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	13.1358 ± 0.0007 Å
b	14.8678 ± 0.0007 Å
c	26.791 ± 0.007 Å
α	90°
β	97.487 ± 0.01°
γ	90°
Cell volume	5187.7 ± 1.4 Å³
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110977.cif
178880	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.	4110977.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110977.cif
60188	2012-06-14	cif/ Adding structures of 4110977 via cif-deposit CGI script.	4110977.cif