Crystallography Open Database

Information card for entry 4516888

Preview

Coordinates	4516888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Cl2 N2 O
Calculated formula	C26 H22 Cl2 N2 O
SMILES	Clc1ccc(N2[C@@H](CC3=C(C2=O)CCN3c2ccc(cc2)C)c2c(Cl)cccc2)cc1
Title of publication	Ammonium Acetate-Promoted One-Pot Tandem Aldol Condensation/Aza-Addition Reactions: Synthesis of 2,3,6,7-Tetrahydro-1<i>H</i>-pyrrolo[3,2-<i>c</i>]pyridin-4(5<i>H</i>)-ones.
Authors of publication	Zhang, Zhiguo; Gao, Xiaolong; Wan, Yameng; Huang, Yuanyuan; Huang, Guoqing; Zhang, Guisheng
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	10
Pages of publication	6844 - 6851
a	11.183 ± 0.0003 Å
b	11.7285 ± 0.0003 Å
c	16.6352 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2181.87 ± 0.1 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
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	0.0411
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239616 (current)	2019-11-24	cif/ Adding structures of 4516888 via cif-deposit CGI script.	4516888.cif