Crystallography Open Database

Information card for entry 4515906

Preview

Coordinates	4515906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N3 O5
Calculated formula	C18 H22 Cl N3 O5
SMILES	Clc1cccc(c1)CCNC1=C(N(=O)=O)[C@@H]2C([C@H](N1)CC(=O)C2)(OC)OC.Clc1cccc(c1)CCNC1=C(N(=O)=O)[C@H]2C([C@@H](N1)CC(=O)C2)(OC)OC
Title of publication	Diastereoselective Synthesis of Morphan Derivatives by Michael and Hetero-Michael Addition of 1,1-Enediamines to Quinone Monoketals.
Authors of publication	Hu, Xing-Mei; Luo, Da-Yun; Zi, Quan-Xing; Lin, Jun; Yan, Sheng-Jiao
Journal of publication	ACS omega
Year of publication	2018
Journal volume	3
Journal issue	1
Pages of publication	8 - 21
a	7.372 ± 0.002 Å
b	19.312 ± 0.006 Å
c	13.785 ± 0.004 Å
α	90°
β	105.509 ± 0.003°
γ	90°
Cell volume	1891.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1879
Residual factor for significantly intense reflections	0.1322
Weighted residual factors for significantly intense reflections	0.4035
Weighted residual factors for all reflections included in the refinement	0.4392
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
225986 (current)	2019-11-10	cif/ Adding structures of 4515906 via cif-deposit CGI script.	4515906.cif