Crystallography Open Database

Information card for entry 4328419

Preview

Coordinates	4328419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O2
Calculated formula	C16 H23 N O2
SMILES	C(c1nc2c(c(C(C)(C)C)cc(C(C)(C)C)c2)o1)O
Title of publication	Versatile Chemical Transformations of Benzoxazole Based Ligands on Complexation with 3d-Metal Ions
Authors of publication	Olga Iasco; Ghenadie Novitchi; Erwann Jeanneau; Jean Bernard Tommasino; Nans Roques; Dominique Luneau
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2588 - 2596
a	9.9461 ± 0.0008 Å
b	40.599 ± 0.002 Å
c	12.251 ± 0.001 Å
α	90°
β	111.9 ± 0.009°
γ	90°
Cell volume	4590 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0511
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for all reflections	0.1381
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	0.9558
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328419.cif
77385	2013-03-26	cif/ Adding structures of 4328419 via cif-deposit CGI script.	4328419.cif