Crystallography Open Database

Information card for entry 1555420

Preview

Coordinates	1555420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 F3 O9
Calculated formula	C17 H19 F3 O9
SMILES	C1(=C([C@@]2([C@@](C(=O)OCC(F)(F)F)(C(=O)[C@@]1(C)O2)C)OCC)C(=O)OC)C(=O)OC.C1(=C([C@]2([C@](C(=O)OCC(F)(F)F)(C(=O)[C@]1(C)O2)C)OCC)C(=O)OC)C(=O)OC
Title of publication	Chemoselective Intramolecular Carbonyl Ylide Formation through Electronically Differentiated Malonate Diesters.
Authors of publication	Nakhla, Mina C.; Lee, Che-Wah; Wood, John L.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5760 - 5763
a	13.9325 ± 0.0008 Å
b	8.4366 ± 0.0005 Å
c	16.9502 ± 0.0009 Å
α	90°
β	92.536 ± 0.002°
γ	90°
Cell volume	1990.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0516
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238646 (current)	2019-11-24	cif/ Adding structures of 1555420 via cif-deposit CGI script.	1555420.cif