Crystallography Open Database

Information card for entry 4035562

Preview

Coordinates	4035562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21.95 H33 F2.85 I0.05 O7
Calculated formula	C21.95 H33 F2.85 I0.05 O7
SMILES	O1C=C([C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1COC(=O)C(C)(C)C)C(F)(F)F
Title of publication	Trifluoromethylation of Electron-Rich Alkenyl Iodides with Fluoroform-Derived "Ligandless" CuCF<sub>3</sub>.
Authors of publication	Mestre, Jordi; Lishchynskyi, Anton; Castillón, Sergio; Boutureira, Omar
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8150 - 8160
a	8.7431 ± 0.0003 Å
b	10.3339 ± 0.0003 Å
c	26.7833 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2419.88 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
227010 (current)	2019-11-11	cif/ Adding structures of 4035562 via cif-deposit CGI script.	4035562.cif