Crystallography Open Database

Information card for entry 4033360

Preview

Coordinates	4033360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 Cl2 N2 O3
Calculated formula	C25 H20 Cl2 N2 O3
SMILES	c1(ccc(cc1)[C@@H]1CC(=O)C[C@@H]2[C@]1([C@@H](c1ccc(cc1)Cl)Nc1c2cccc1)N(=O)=O)Cl.c1(ccc(cc1)[C@H]1CC(=O)C[C@H]2[C@@]1([C@H](c1ccc(cc1)Cl)Nc1c2cccc1)N(=O)=O)Cl
Title of publication	Triple Nucleophilic Attack of Nitromethane on (2-Iminoaryl)divinyl Ketones: A Domino Synthetic Strategy for Hexahydrophenanthridinones.
Authors of publication	Feng, Chengjie; Li, Yifei; Xu, Qi; Pan, Ling; Liu, Qun; Xu, Xianxiu
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1232 - 1240
a	11.7312 ± 0.0003 Å
b	13.2225 ± 0.0004 Å
c	14.0726 ± 0.0004 Å
α	90°
β	98.412 ± 0.001°
γ	90°
Cell volume	2159.4 ± 0.11 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 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	0.0623
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
227612 (current)	2019-11-12	cif/ Updating files of 4033360 Original log message: Adding full bibliography for 4033360.cif.	4033360.cif
205274	2018-01-17	cif/ Adding structures of 4033360 via cif-deposit CGI script.	4033360.cif