Crystallography Open Database

Information card for entry 1555323

Preview

Coordinates	1555323.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Cl N3 O6
Calculated formula	C20 H16 Cl N3 O6
SMILES	Clc1ccc([C@H]2N[C@H]([C@H](N3C(=O)c4c(C3=O)cccc4)[C@H]2N(=O)=O)C(=O)OC)cc1
Title of publication	Asymmetric Construction of 3,4-Diamino Pyrrolidines via Chiral N,O-Ligand/Cu(I) Catalyzed 1,3-Dipolar Cycloaddition of Azomethine Ylides with β-Phthalimidonitroethene.
Authors of publication	He, Fu-Sheng; Zhu, Han; Wang, Zheng; Gao, Ming; Yu, Xingxin; Deng, Wei-Ping
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	4988 - 4991
a	6.5669 ± 0.0008 Å
b	20.611 ± 0.002 Å
c	7.3177 ± 0.0009 Å
α	90°
β	92.8 ± 0.003°
γ	90°
Cell volume	989.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
238480 (current)	2019-11-24	cif/ Adding structures of 1555323 via cif-deposit CGI script.	1555323.cif