Crystallography Open Database

Information card for entry 1503666

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Structure parameters

Formula	C11 H20 N2 O2
Calculated formula	C11 H20 N2 O2
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	11.4279 ± 0.0004 Å
b	9.9784 ± 0.0003 Å
c	16.245 ± 0.0006 Å
α	90°
β	93.967 ± 0.001°
γ	90°
Cell volume	1848.01 ± 0.11 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	0.0627
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1503666.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.	1503666.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503666.cif
38967	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503666 via cif-deposit CGI script.	1503666.cif