Crystallography Open Database

Information card for entry 1503721

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Structure parameters

Formula	C22 H33 N5 O4
Calculated formula	C22 H33 N5 O4
SMILES	c1(nc2c(c(=O)[nH]1)cc(CC(=O)OCC)n2CC1CCCCC1)NC(=O)NCCCC
Title of publication	Hydrogen-bonded DeUG x DAN heterocomplex: structure and stability and a scalable synthesis of DeUG with reactive functionality.
Authors of publication	Kuykendall, Darrell W.; Anderson, Cyrus A.; Zimmerman, Steven C.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	61 - 64
a	8.0384 ± 0.0007 Å
b	16.6403 ± 0.0015 Å
c	33.381 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4465.1 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1977
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503721.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503721.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503721.cif
39020	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503721 via cif-deposit CGI script.	1503721.cif