Crystallography Open Database

Information card for entry 7159120

Preview

Coordinates	7159120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 F N2 O3 S
Calculated formula	C18 H15 F N2 O3 S
SMILES	S(C1=C(N(=O)=O)C(c2ccccc2)CC(=O)N1c1ccc(F)cc1)C
Title of publication	NHC-catalyzed [3 + 3] cycloaddition of α-bromoenals with nitroketene aminals or nitroketene <i>N</i>,<i>S</i>-acetals: synthesis of nitro-containing dihydropyridin-2-ones.
Authors of publication	Li, Yarui; Huang, Xiaoxia; Peng, Shiyong; Wang, Jian; Lang, Ming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	7
Pages of publication	1399 - 1403
a	8.1791 ± 0.0001 Å
b	19.9839 ± 0.0003 Å
c	20.2957 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3317.34 ± 0.08 Å³
Cell temperature	298.98 ± 0.1 K
Ambient diffraction temperature	298.98 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
281590 (current)	2023-03-04	cif/ Updating files of 7159119, 7159120 Original log message: Adding full bibliography for 7159119--7159120.cif.	7159120.cif
280616	2023-01-26	cif/ Adding structures of 7159119, 7159120 via cif-deposit CGI script.	7159120.cif