Crystallography Open Database

Information card for entry 1547589

Preview

Coordinates	1547589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl N3 O3
Calculated formula	C26 H21 Cl N3 O3
SMILES	Clc1ccc(cc1)[C@H]([C@@H](C(=C)N(=O)=O)c1ccccc1)C(=O)c1nccn1c1ccccc1
Title of publication	Nickel-Mediated Asymmetric Allylic Alkylation between Nitroallylic Acetates and Acyl Imidazoles.
Authors of publication	Wang, Jie; Wang, Pengxin; Wang, Linqing; Li, Dan; Wang, Kezhou; Wang, Yuan; Zhu, Haiyong; Yang, Dongxu; Wang, Rui
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4826 - 4829
a	5.9123 ± 0.0002 Å
b	16.6068 ± 0.0008 Å
c	23.602 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2317.35 ± 0.16 Å³
Cell temperature	291.17 ± 0.1 K
Ambient diffraction temperature	291.17 ± 0.1 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	0.083
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
201740 (current)	2017-10-05	cif/ Adding structures of 1547589 via cif-deposit CGI script.	1547589.cif