Crystallography Open Database

Information card for entry 1507035

Preview

Coordinates	1507035.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(20E,1S,4R,7S,10S,13R,16S)-4,13-dibenzyl-7,8,16,17- di(propane-1,3-diyl)-2,5,8,11,14,17-hexaaza- bicyclo[8.8.4]docos-20-ene-3,6,9,12,15,18-hexaone
Formula	C36 H52 N6 O11
Calculated formula	C36 H52 N6 O11
Title of publication	Synthesis and structure of symmetrical bicyclic hexapeptides bridged by metathesis reaction.
Authors of publication	Giovannoni, Jérôme; Didierjean, Claude; Durand, Philippe; Marraud, Michel; Aubry, André; Renaut, Patrice; Martinez, Jean; Amblard, Muriel
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	20
Pages of publication	3449 - 3452
a	13.408 ± 0.001 Å
b	15.869 ± 0.001 Å
c	9.591 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2040.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1676
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507035.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507035.cif
51629	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507035 via cif-deposit CGI script.	1507035.cif