Crystallography Open Database

Information card for entry 4027423

Preview

Coordinates	4027423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H19 N O
Calculated formula	C91 H19 N O
Title of publication	Regioselective Oxazolination of C702- and Formation of cis-1 C70 Adduct with Respect to the Apical Pentagon
Authors of publication	Ling Ni; Wei-Wei Yang; Zong-Jun Li; Di Wu; Xiang Gao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7299 - 7306
a	11.203 Å
b	15.093 Å
c	27.684 Å
α	90°
β	90°
γ	90°
Cell volume	4681 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
178453 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/74.	4027423.cif
81505	2013-04-15	cif/ Adding structures of 4027423 via cif-deposit CGI script.	4027423.cif