Crystallography Open Database

Information card for entry 7112733

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Structure parameters

Formula	C19 H15 N3 O4
Calculated formula	C19 H15 N3 O4
Title of publication	Novel thalidomide analogues with potent NFκB and TNF expression inhibition
Authors of publication	Yeung, Sing Yee; Kampmann, Sven; Stubbs, Keith A.; Skelton, Brian W.; Kaskow, Belinda J.; Abraham, Lawrence J.; Stewart, Scott G.
Journal of publication	MedChemComm
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	1073
a	8.0529 ± 0.0006 Å
b	16.038 ± 0.0008 Å
c	12.8344 ± 0.0007 Å
α	90°
β	101.335 ± 0.006°
γ	90°
Cell volume	1625.26 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112733.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112733.cif
111973	2014-04-28	cif/ Adding structures of 7112732, 7112733 via cif-deposit CGI script.	7112733.cif