Crystallography Open Database

Information card for entry 1555151

Preview

Coordinates	1555151.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-tert-butyl-5-((4-methylphenyl)(phenyl)methylene) -4,5-dihydrooxazole
Formula	C21 H23 N O
Calculated formula	C21 H23 N O
SMILES	N1=C(OC(=C(c2ccccc2)\c2ccc(cc2)C)\C1)C(C)(C)C
Title of publication	Utilization of Copper-Catalyzed Carboarylation-Ring Closure for the Synthesis of New Oxazoline Derivatives.
Authors of publication	Sinai, Ádám; Vangel, Dóra; Gáti, Tamás; Bombicz, Petra; Novák, Zoltán
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4136 - 4139
a	9.1308 ± 0.0009 Å
b	14.0389 ± 0.0016 Å
c	14.7904 ± 0.0017 Å
α	90°
β	106.943 ± 0.002°
γ	90°
Cell volume	1813.6 ± 0.3 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 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	0.1242
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1791
Weighted residual factors for all reflections included in the refinement	0.2182
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
238350 (current)	2019-11-24	cif/ Adding structures of 1555151 via cif-deposit CGI script.	1555151.cif