Crystallography Open Database

Information card for entry 7159119

Preview

Coordinates	7159119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N3 O3
Calculated formula	C14 H15 N3 O2.994
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	6.2441 ± 0.0003 Å
b	25.3839 ± 0.0008 Å
c	8.4223 ± 0.0003 Å
α	90°
β	101.995 ± 0.004°
γ	90°
Cell volume	1305.78 ± 0.09 Å³
Cell temperature	298.37 ± 0.1 K
Ambient diffraction temperature	298.37 ± 0.1 K
Number of distinct elements	4
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	0.0688
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7159119.cif
280616	2023-01-26	cif/ Adding structures of 7159119, 7159120 via cif-deposit CGI script.	7159119.cif