Crystallography Open Database

Information card for entry 4513926

Preview

Coordinates	4513926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 Cl N3 O4
Calculated formula	C21 H20 Cl N3 O4
SMILES	Clc1ccc([C@@H]2N[C@@H]([C@H](c3n(c4ccccc4c3)C)[C@H]2N(=O)=O)C(=O)OC)cc1
Title of publication	Cu(I)-Catalyzed Chemoselective and Stereoselective [3 + 3] Cycloaddition of Azomethine Ylides with 2-Indolylnitroethylenes: Facile Access to Highly Substituted Tetrahydro-γ-Carbolines
Authors of publication	Yang, Wu-Lin; Li, Chun-Yan; Qin, Wen-Jing; Tang, Fei-Fei; Yu, Xingxin; Deng, Wei-Ping
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	5685
a	9.48 ± 0.004 Å
b	5.679 ± 0.002 Å
c	19.061 ± 0.007 Å
α	90°
β	100.77 ± 0.009°
γ	90°
Cell volume	1008.1 ± 0.7 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	0.1213
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2099
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
186249 (current)	2016-09-07	cif/ Updating files of 4513926, 4513927 Original log message: Adding full bibliography for 4513926--4513927.cif.	4513926.cif
184758	2016-08-02	cif/ Adding structures of 4513926 via cif-deposit CGI script.	4513926.cif