Crystallography Open Database

Information card for entry 8103256

Preview

Coordinates	8103256.cif

Structure parameters

Common name	2-((1-(1-adamantyl)ethyl)iminomethyl)-3-methoxyphenol
Chemical name	2-((1-(1-adamantyl)ethyl)iminomethyl)-3-methoxyphenol
Formula	C20 H27 N O2
Calculated formula	C20 H27 N O2
SMILES	N(=C\c1c(O)c(OC)ccc1)/C(C)C12CC3CC(CC(C1)C3)C2
Title of publication	Crystal structure of 2-methoxy-6-{[1-(1-adamantyl)ethyl]imino}methylphenol, C20H27NO2
Authors of publication	Xu-Dong Jin; Hai-Bo Wang; Chun-Hua Ge
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	631
a	10.1635 ± 0.0011 Å
b	12.883 ± 0.0015 Å
c	14.0684 ± 0.0017 Å
α	90°
β	111.13 ± 0.001°
γ	90°
Cell volume	1718.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1192
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
176728 (current)	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 8.	8103256.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103256.cif
32598	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103256 via cif-deposit CGI script.	8103256.cif