Crystallography Open Database

Information card for entry 7155244

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Structure parameters

Formula	C22 H19 Cl N2 O
Calculated formula	C22 H19 Cl N2 O
SMILES	C1(=O)N([C@H]([C@@H](Cc2ccccc2)N1)c1ccccc1)c1c(cccc1)Cl.C1(=O)N([C@@H]([C@H](Cc2ccccc2)N1)c1ccccc1)c1c(cccc1)Cl
Title of publication	Reductive conjugate addition nitro-Mannich route for the stereoselective synthesis of 1,2,3,4-tetrahydroquinoxalines.
Authors of publication	Anderson, James C.; Campbell, Ian B.; Campos, Sebastien; Reid, Iain H.; Rundell, Christopher D.; Shannon, Jonathan; Tizzard, Graham J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	35
Pages of publication	8270 - 8277
a	18.6683 ± 0.0005 Å
b	10.1255 ± 0.0002 Å
c	18.9205 ± 0.0013 Å
α	90°
β	93.979 ± 0.007°
γ	90°
Cell volume	3567.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155244.cif
186477	2016-09-10	cif/ Updating files of 7155244 Original log message: Adding full bibliography for 7155244.cif.	7155244.cif
185745	2016-08-11	cif/ Adding structures of 7155244 via cif-deposit CGI script.	7155244.cif