Crystallography Open Database

Information card for entry 7157991

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Structure parameters

Formula	C21 H21 N3 O2 S
Calculated formula	C21 H21 N3 O2 S
SMILES	S(=O)(=O)(/N=C(N)/c1c(cc(nc1C)c1ccccc1)c1ccccc1)CC
Title of publication	Copper catalyzed five-component domino strategy for the synthesis of nicotinimidamides.
Authors of publication	Zhao, Yu; Li, Li; Zhou, Zitong; Chen, Man; Yang, Weiguang; Luo, Hui
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	17
Pages of publication	3868 - 3872
a	17.663 ± 0.006 Å
b	7.822 ± 0.003 Å
c	29.714 ± 0.01 Å
α	90°
β	90 ± 0.007°
γ	90°
Cell volume	4105 ± 3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1783
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2247
Weighted residual factors for all reflections included in the refinement	0.2679
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
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.	7157991.cif
292638	2024-06-28	cif/7: Fixing Z values and formulae	7157991.cif
266158	2021-06-05	cif/ Updating files of 7157991 Original log message: Adding full bibliography for 7157991.cif.	7157991.cif
263386	2021-03-27	cif/ Adding structures of 7157991 via cif-deposit CGI script.	7157991.cif