Crystallography Open Database

Information card for entry 1503665

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Structure parameters

Formula	C14 H24 N2 O2
Calculated formula	C14 H24 N2 O2
SMILES	O=C1NCCCC[C@@H]1NC(=O)C1(CCCCC1)C
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	10.2116 ± 0.0002 Å
b	10.8607 ± 0.0003 Å
c	13.1256 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1455.7 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	1503665.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.	1503665.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503665.cif
38966	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503665 via cif-deposit CGI script.	1503665.cif