Crystallography Open Database

Information card for entry 7152927

Preview

Coordinates	7152927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O2
Calculated formula	C18 H15 N O2
SMILES	O=C(c1ccccc1)/C=C\1O[C@@H]2Cc3ccccc3[C@@H]2N1
Title of publication	Tautomerism and metal complexation of 2-acylmethyl-2-oxazolines: a combined synthetic, spectroscopic, crystallographic and theoretical treatment.
Authors of publication	Jones, Roderick C.; Herasymchuk, Khrystyna; Mahdi, Tayseer; Petrov, Anna; Resanović, Sanja; Vaughan, Douglas G.; Lough, Alan J.; Quail, J. Wilson; Koivisto, Bryan D.; Wylie, R. Stephen; Gossage, Robert A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	21
Pages of publication	3484 - 3493
a	27.07 ± 0.004 Å
b	5.0325 ± 0.0004 Å
c	10.36 ± 0.0014 Å
α	90°
β	103.134 ± 0.004°
γ	90°
Cell volume	1374.4 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0837
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
180315 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/29.	7152927.cif
86997	2013-07-12	cif/ Adding structures of 7152923, 7152924, 7152925, 7152926, 7152927, 7152928 via cif-deposit CGI script.	7152927.cif