Crystallography Open Database

Information card for entry 7129531

Preview

Coordinates	7129531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 N O3
Calculated formula	C11 H13 N O3
SMILES	O=C(c1ccccc1)CC(N(=O)=O)(C)C
Title of publication	Synthesis of β-Nitro Ketone from Geminal Bromonitroalkane and Silyl Enol Ether by Visible Light Photoredox Catalysis
Authors of publication	Cao, Haoying; Ma, Shanshan; Feng, Yanhong; Guo, Yawen; Jiao, Peng
Journal of publication	Chemical Communications
Year of publication	2022
a	10.2718 ± 0.0002 Å
b	9.7571 ± 0.0003 Å
c	10.9209 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1094.53 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7129531.cif
271974	2022-01-11	cif/ Adding structures of 7129526, 7129527, 7129528, 7129529, 7129530, 7129531, 7129532 via cif-deposit CGI script.	7129531.cif