Crystallography Open Database

Information card for entry 1547163

Preview

Coordinates	1547163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 I N2 O3
Calculated formula	C21 H17 I N2 O3
SMILES	Ic1c([C@@H](N2C(=O)N(C(=O)C(=C2)C)C(=O)c2ccccc2)C=C)cccc1
Title of publication	Regio- and Enantioselective Synthesis of Chiral Pyrimidine Acyclic Nucleosides via Rhodium-Catalyzed Asymmetric Allylation of Pyrimidines.
Authors of publication	Liang, Lei; Xie, Ming-Sheng; Qin, Tao; Zhu, Man; Qu, Gui-Rong; Guo, Hai-Ming
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5212 - 5215
a	7.6528 ± 0.0002 Å
b	12.1548 ± 0.0002 Å
c	21.7284 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2021.14 ± 0.08 Å³
Cell temperature	297.5 ± 0.6 K
Ambient diffraction temperature	297.5 ± 0.6 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	0.038
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
202783 (current)	2017-11-07	cif/ Updating files of 1547163 Original log message: Adding full bibliography for 1547163.cif.	1547163.cif
200856	2017-09-14	cif/ Adding structures of 1547163 via cif-deposit CGI script.	1547163.cif