Crystallography Open Database

Information card for entry 7129530

Preview

Coordinates	7129530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N0.25 O3
Calculated formula	C17 H25 N O3
SMILES	O=C(c1ccccc1)C(=O)[O-].[NH2+]1C(CCCC1(C)C)(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	10.3396 ± 0.0005 Å
b	10.1521 ± 0.0004 Å
c	15.164 ± 0.0008 Å
α	90°
β	90.266 ± 0.005°
γ	90°
Cell volume	1591.73 ± 0.13 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 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	0.2269
Residual factor for significantly intense reflections	0.2227
Weighted residual factors for significantly intense reflections	0.6254
Weighted residual factors for all reflections included in the refinement	0.6288
Goodness-of-fit parameter for all reflections included in the refinement	3.359
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
271974 (current)	2022-01-11	cif/ Adding structures of 7129526, 7129527, 7129528, 7129529, 7129530, 7129531, 7129532 via cif-deposit CGI script.	7129530.cif