Crystallography Open Database

Information card for entry 4028955

Preview

Coordinates	4028955.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-[rel-(3aR,11bS,12S,16R)-2,14-Diethyl-2,3,3a,6,7,8,9,10,11,11b,13,14,15,16-tetradecahydro-1,3,13,15-tetraoxo-12H-4,11a[3',4']-endo-pyrrolocyclooct[e]isoindol-4(1H)-yl]benzamide
Formula	C29 H33 N3 O5
Calculated formula	C29 H33 N3 O5
Title of publication	Effect of Ring Size on theExo/EndoSelectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones
Authors of publication	Kranjc, Kris̆tof; Perdih, Franc; Koc̆evar, Marijan
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	16
Pages of publication	6303 - 6306
a	11.5444 ± 0.0002 Å
b	9.1904 ± 0.0002 Å
c	25.0286 ± 0.0005 Å
α	90°
β	95.469 ± 0.001°
γ	90°
Cell volume	2643.39 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178468 (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 4/02/89.	4028955.cif
99151	2014-01-30	cif/ Adding structures of 4028955 via cif-deposit CGI script.	4028955.cif