Crystallography Open Database

Information card for entry 1553821

Preview

Coordinates	1553821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 F3 O5
Calculated formula	C19 H21 F3 O5
SMILES	O=C(OC)C1([C@@H](O[C@@H](C1)C(=C(C)C)C(F)(F)F)c1ccccc1)C(=O)OC.O=C(OC)C1([C@H](O[C@H](C1)C(=C(C)C)C(F)(F)F)c1ccccc1)C(=O)OC
Title of publication	Efficient trifluoromethylation via the cyclopropanation of allenes and subsequent C‒C bond cleavage
Authors of publication	Tang, Yang; Yu, Qiong; Ma, Shengming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	9
Pages of publication	1762
a	8.577 ± 0.0004 Å
b	11.253 ± 0.0005 Å
c	11.3999 ± 0.0005 Å
α	83.261 ± 0.001°
β	69.715 ± 0.001°
γ	68.411 ± 0.001°
Cell volume	959.58 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1764
Weighted residual factors for all reflections included in the refinement	0.1907
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
236064 (current)	2019-11-24	cif/ Adding structures of 1553818, 1553819, 1553820, 1553821 via cif-deposit CGI script.	1553821.cif