Crystallography Open Database

Information card for entry 4026898

Preview

Coordinates	4026898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 N6 O2
Calculated formula	C40 H52 N6 O2
SMILES	O1CCN(C[C@@]23C([C@@H]4N([C@H]3C[C@H]3N([C@@H](C4)[C@@]2(C3(C)C)CN2CCOCC2)Cc2ccc(cc2)C#N)Cc2ccc(cc2)C#N)(C)C)CC1.O1CCN(C[C@]23C([C@H]4N([C@@H]3C[C@@H]3N([C@H](C4)[C@]2(C3(C)C)CN2CCOCC2)Cc2ccc(cc2)C#N)Cc2ccc(cc2)C#N)(C)C)CC1
Title of publication	Substituted Diazatetracyclo[4.4.0.13,10.15,8]dodecanes as Stable Caged Proton Sponges
Authors of publication	Juraj Galeta; Milan Potáček
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1010 - 1017
a	10.1677 ± 0.0004 Å
b	11.5098 ± 0.0005 Å
c	14.9251 ± 0.0006 Å
α	89.064 ± 0.003°
β	80.717 ± 0.003°
γ	83.191 ± 0.003°
Cell volume	1711.62 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0596
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178447 (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 4/02/68.	4026898.cif
80956	2013-04-11	cif/ Adding structures of 4026898 via cif-deposit CGI script.	4026898.cif