Crystallography Open Database

Information card for entry 1540624

Preview

Coordinates	1540624.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	o-(t-Bu isoxazole) MVK benzene
Chemical name	(E)-4-(2-(3-(tert-butyl)isoxazol-5-yl)phenyl)but-3-en-2-one
Formula	C17 H19 N O2
Calculated formula	C17 H19 N O2
SMILES	c1(cc(c2ccccc2/C=C/C(=O)C)on1)C(C)(C)C
Title of publication	Auto-Tandem Palladium Catalysis: From Isoxazole to 2-Azafluorenone.
Authors of publication	Das, Sajal; Hong, Dongsub; Chen, Zhiwei; She, Zhigang; Hersh, William H.; Subramaniam, Gopal; Chen, Yu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5578 - 5581
a	9.5944 ± 0.0018 Å
b	19.75 ± 0.004 Å
c	7.917 ± 0.0015 Å
α	90°
β	90.554 ± 0.002°
γ	90°
Cell volume	1500.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0463
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
170772 (current)	2015-12-06	cif/ Adding structures of 1540624 via cif-deposit CGI script.	1540624.cif