Crystallography Open Database

Information card for entry 8000146

Preview

Coordinates	8000146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 N O3
Calculated formula	C24 H23 N O3
SMILES	O=n1cccc2c1cccc2.Oc1ccc(cc1)C(C)(C)c1ccc(cc1)O
Title of publication	Complexation of Some Phenol Hosts with Quinoline N-Oxide and the Structural Studies of Their Complexes by X-ray Crystallography
Authors of publication	Hatano, Bunpei; Aikawa, Akiko; Katagiri, Hiroshi; Tagaya, Hideyuki; Takahashi, Hiroki
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	10
Pages of publication	1272
a	9.1679 ± 0.0005 Å
b	9.9262 ± 0.0007 Å
c	12.427 ± 0.0008 Å
α	93.706 ± 0.002°
β	90.7958 ± 0.0017°
γ	119.212 ± 0.0016°
Cell volume	983.66 ± 0.11 Å³
Cell temperature	108 K
Ambient diffraction temperature	108 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000146.cif
176728	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.	8000146.cif
94293	2014-01-22	cif/ Adding structures of 8000146 via cif-deposit CGI script.	8000146.cif