Crystallography Open Database

Information card for entry 4513912

Preview

Coordinates	4513912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O
Calculated formula	C23 H22 N2 O
SMILES	n12c(ccc1CN(C[C@@H]2C=C)Cc1ccccc1)C(=O)c1ccccc1
Title of publication	Enantioselective Synthesis of Pyrrole-Fused Piperazine and Piperazinone Derivatives via Ir-Catalyzed Asymmetric Allylic Amination
Authors of publication	Zhuo, Chun-Xiang; Zhang, Xiao; You, Shu-Li
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	8
Pages of publication	5307
a	8.9213 ± 0.0001 Å
b	9.9325 ± 0.0001 Å
c	20.8095 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1843.95 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0274
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186241 (current)	2016-09-07	cif/ Updating files of 4513912 Original log message: Adding full bibliography for 4513912.cif.	4513912.cif
184518	2016-07-20	cif/ Adding structures of 4513912 via cif-deposit CGI script.	4513912.cif