Crystallography Open Database

Information card for entry 1565340

Preview

Coordinates	1565340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H14 Cl4 I N O2
Calculated formula	C21 H14 Cl4 I N O2
SMILES	IC[C@@H]1OC(=O)[C@]([C@@H]1c1cc(Cl)cc(Cl)c1)([C@H](c1cc(Cl)cc(Cl)c1)C=C)C#N
Title of publication	Stereodivergent Synthesis via Iridium-Catalyzed Asymmetric Double Allylic Alkylation of Cyanoacetate
Authors of publication	Shen, Chong; Cheng, Xiang; Wei, Liang; Wang, Ruo-Qing; Wang, Chun-Jiang
Journal of publication	Chemical Science
Year of publication	2021
a	8.2099 ± 0.0003 Å
b	11.6051 ± 0.0004 Å
c	12.1577 ± 0.0005 Å
α	87.954 ± 0.003°
β	80.589 ± 0.003°
γ	89.897 ± 0.003°
Cell volume	1142.02 ± 0.07 Å³
Cell temperature	296.64 ± 0.19 K
Ambient diffraction temperature	296.64 ± 0.19 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2072
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
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
270790 (current)	2021-11-21	cif/ Adding structures of 1565337, 1565338, 1565339, 1565340 via cif-deposit CGI script.	1565340.cif