Crystallography Open Database

Information card for entry 1503664

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Structure parameters

Formula	C17 H26 N2 O2
Calculated formula	C17 H26 N2 O2
SMILES	O=C1NCCCC[C@@H]1NC(=O)C12CC3CC(C1)CC(C2)C3
Title of publication	Highly potent, orally available anti-inflammatory broad-spectrum chemokine inhibitors.
Authors of publication	Fox, David J.; Reckless, Jill; Lingard, Hannah; Warren, Stuart; Grainger, David J.
Journal of publication	Journal of medicinal chemistry
Year of publication	2009
Journal volume	52
Journal issue	11
Pages of publication	3591 - 3595
a	6.6457 ± 0.0002 Å
b	10.369 ± 0.0003 Å
c	11.3174 ± 0.0004 Å
α	90°
β	92.645 ± 0.001°
γ	90°
Cell volume	779.04 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503664.cif
176729	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.	1503664.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503664.cif
38965	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503664 via cif-deposit CGI script.	1503664.cif