Crystallography Open Database

Information card for entry 4505177

Preview

Structure parameters

Formula	C17 H24 N2 O
Calculated formula	C17 H24 N2 O
SMILES	Oc1c(cc(n2cncc2)cc1C(C)(C)C)C(C)(C)C
Title of publication	Hindered Hydrogen Bonding in 2,6-Di-tert-butylphenols with Para Aza-Heterocyclic Rings
Authors of publication	Delen, Zeynep; Xie, Chunping; Hill, Pamela J.; Choi, Jong; Lahti, Paul M.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1867
a	5.9429 ± 0.0001 Å
b	16.9118 ± 0.0003 Å
c	15.8675 ± 0.0004 Å
α	90°
β	94.0831 ± 0.0007°
γ	90°
Cell volume	1590.72 ± 0.06 Å³
Cell temperature	298 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	0.0678
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.404
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505177.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505177.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505177.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505177.cif
50199	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505177, 4505178, 4505179, 4505180, 4505181 via cif-deposit CGI script.	4505177.cif