Crystallography Open Database

Information card for entry 4038052

Preview

Coordinates	4038052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl N3
Calculated formula	C20 H15 Cl N3
SMILES	Clc1ccc([C@@H]2Nc3c(nccc3)[C@]2(c2ccccc2)C#N)cc1
Title of publication	Synthesis of 4-Azaindolines Using Phase-Transfer Catalysis via an Intramolecular Mannich Reaction.
Authors of publication	Wang, Jingdong; Liu, Yuxin; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Haifeng
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	6
Pages of publication	4047 - 4057
a	9.2518 ± 0.0009 Å
b	13.2729 ± 0.0013 Å
c	20.695 ± 0.002 Å
α	90°
β	90.325 ± 0.002°
γ	90°
Cell volume	2541.3 ± 0.4 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
258736 (current)	2020-11-05	cif/4 Fixing wrong Z values and formulae	4038052.cif
250088	2020-04-04	cif/ Updating files of 4038052 Original log message: Adding full bibliography for 4038052.cif.	4038052.cif
249301	2020-03-12	cif/ Adding structures of 4038052 via cif-deposit CGI script.	4038052.cif