Crystallography Open Database

Information card for entry 7118462

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Structure parameters

Formula	C25 H31 N3 O4
Calculated formula	C25 H31 N3 O4
SMILES	O=C(NC1CCCCC1)CN(Cc1ccc(cc1)C(=O)NO)C(=O)c1cc(cc(c1)C)C
Title of publication	Rational design and diversity-oriented synthesis of peptoid-based selective HDAC6 inhibitors.
Authors of publication	Diedrich, D.; Hamacher, A.; Gertzen, C. G. W.; Alves Avelar, L. A.; Reiss, G. J.; Kurz, T.; Gohlke, H.; Kassack, M. U.; Hansen, F. K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	15
Pages of publication	3219 - 3222
a	9.302 ± 0.0004 Å
b	15.8206 ± 0.0005 Å
c	32.7189 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4815 ± 0.3 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.1359
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.866
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
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.	7118462.cif
177665	2016-03-05	cif/ Updating files of 7118462 Original log message: Adding full bibliography for 7118462.cif.	7118462.cif
174474	2016-01-15	cif/ Adding structures of 7118462 via cif-deposit CGI script.	7118462.cif