Crystallography Open Database

Information card for entry 1506654

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Structure parameters

Chemical name	4-(3,5-dimethyl-pyridin-4-yl)-3,5-dimethyl-phenol
Formula	C15 H17 N O
Calculated formula	C15 H17 N O
SMILES	Oc1cc(c(c(c1)C)c1c(cncc1C)C)C
Title of publication	Efficient synthesis and structural characteristics of zwitterionic twisted pi-electron system biaryls.
Authors of publication	Kang, Hu; Facchetti, Antonio; Stern, Charlotte L.; Rheingold, Arnold L.; Kassel, W. Scott; Marks, Tobin J.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	17
Pages of publication	3721 - 3724
a	21.927 ± 0.006 Å
b	29.244 ± 0.004 Å
c	8.089 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5187 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1506654.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.	1506654.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506654.cif
50477	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506653, 1506654, 1506655, 1506656, 1506657, 1506658 via cif-deposit CGI script.	1506654.cif