Crystallography Open Database

Information card for entry 4116437

Preview

Coordinates	4116437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Br N O3
Calculated formula	C22 H20 Br N O3
Title of publication	Application of Reactive Enols in Synthesis: A Versatile, Efficient, and Stereoselective Construction of the Welwitindolinone Carbon Skeleton
Authors of publication	John L. Wood; Alexandra A. Holubec; Brian M. Stoltz; Matthew M. Weiss; Julie A. Dixon; Brian D. Doan; Mohammed F. Shamji; Jennifer M. Chen; Timothy P. Heffron
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	6326 - 6327
a	8.1052 ± 0.0003 Å
b	9.418 ± 0.0002 Å
c	13.4027 ± 0.0004 Å
α	101.22 ± 0.002°
β	107.306 ± 0.002°
γ	97.417 ± 0.002°
Cell volume	938.82 ± 0.05 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 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 significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0315
Goodness-of-fit parameter for significantly intense reflections	1.571
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116437.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116437.cif
71438	2013-01-20	cif/ Adding structures of 4116437 via cif-deposit CGI script.	4116437.cif