Crystallography Open Database

Information card for entry 7116087

Preview

Coordinates	7116087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 N2 O2
Calculated formula	C32 H28 N2 O2
SMILES	O1[C@]([C@H]2N(CCc3ccccc23)c2ccc(cc2)C)(Cc2ccccc2)C(=O)N=C1c1ccccc1.O1[C@@]([C@@H]2N(CCc3ccccc23)c2ccc(cc2)C)(Cc2ccccc2)C(=O)N=C1c1ccccc1
Title of publication	Oxidative cross-dehydrogenative coupling between N-aryl tetrahydroisoquinolins and 5H-oxazol-4-ones through two methodologies: copper catalysis or a metal-free strategy
Authors of publication	Xihong Liu; Jinlong Zhang; Shixiong Ma; Yunxia Ma; Rui Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15714
a	6.5198 ± 0.0003 Å
b	16.3244 ± 0.0007 Å
c	24.2413 ± 0.0009 Å
α	90°
β	94.884 ± 0.004°
γ	90°
Cell volume	2570.68 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1122
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116087.cif
129035	2014-12-24	cif/ Adding structures of 7116087 via cif-deposit CGI script.	7116087.cif