Crystallography Open Database

Information card for entry 4036565

Preview

Coordinates	4036565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 Br F3 O4 S
Calculated formula	C19 H14 Br F3 O4 S
SMILES	Brc1ccc(cc1)C(=O)/C=C/C=C(\OS(=O)(=O)C(F)(F)F)c1ccc(cc1)C
Title of publication	Transformations of Conjugated Enynones in the Superacid CF3SO3H. Synthesis of Butadienyl Triflates, Indanones, and Indenes.
Authors of publication	Saulnier, Steve; Golovanov, Alexander A.; Ivanov, Alexandr Yu; Boyarskaya, Irina A.; Vasilyev, Aleksander V.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	5
Pages of publication	1967 - 1980
a	8.4568 ± 0.0006 Å
b	8.586 ± 0.0004 Å
c	13.1824 ± 0.0007 Å
α	99.649 ± 0.004°
β	94.116 ± 0.005°
γ	94.563 ± 0.005°
Cell volume	937.11 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234879 (current)	2019-11-23	cif/ Adding structures of 4036565 via cif-deposit CGI script.	4036565.cif