Crystallography Open Database

Information card for entry 4027576

Preview

Coordinates	4027576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Br N O2.5
Calculated formula	C19 H25 Br N O2.5
Title of publication	Enantioselective Total Synthesis of the Mexicanolides: Khayasin, Proceranolide, and Mexicanolide
Authors of publication	Jonathan M. Faber; Wilhelm A. Eger; Craig M. Williams
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8913 - 8921
a	8.0272 ± 0.0004 Å
b	25.3773 ± 0.0012 Å
c	9.6448 ± 0.0004 Å
α	90°
β	91.76°
γ	90°
Cell volume	1963.8 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
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	0.135
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	0.702
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4027576.cif
81661	2013-04-16	cif/ Adding structures of 4027576 via cif-deposit CGI script.	4027576.cif