Crystallography Open Database

Information card for entry 7110500

Preview

Coordinates	7110500.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2S,4S,4aS,5S)-2-[(4-methoxybenzyl)oxy]-4,5-diphenylperhydroazeto- [1,2-b][1,2]oxazin-6-one
Formula	C29 H31 N O4
Calculated formula	C29 H31 N O4
Title of publication	A simple entry towards novel bi- and tricyclic N-oxy-β-lactams by high pressure promoted tandem [4 + 2]/[3 + 2] cycloadditions of enol ethers and β-nitrostyrene
Authors of publication	Kuster, George J.; Kalmoua, Faysal; Scheeren, Hans W.; de Gelder, Rene
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	9
Pages of publication	855
a	18.7886 ± 0.0004 Å
b	7.41628 ± 0.00019 Å
c	19.364 ± 0.0003 Å
α	90°
β	116.209 ± 0.0016°
γ	90°
Cell volume	2420.8 ± 0.09 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for all reflections	0.1367
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections	1.055
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180219 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110500.cif
95283	2014-01-28	cif/ Adding structures of 7110500, 7110501 via cif-deposit CGI script.	7110500.cif