Crystallography Open Database

Information card for entry 2022702

2022701 << 2022702 >> 2022703

Preview

Coordinates	2022702.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Amino-3,4-dihydro-2<i>H</i>-pyrrol-2-one
Formula	C4 H6 N2 O
Calculated formula	C4 H6 N2 O
Title of publication	Clarifying the structures of imidines: using crystallographic characterization to identify tautomers and localized systems of π-bonding.
Authors of publication	Aristov, Michael M.; Geng, Han; Harris, James W.; Berry, John F.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	133 - 141
a	7.3685 ± 0.0005 Å
b	8.0074 ± 0.0007 Å
c	8.4211 ± 0.0009 Å
α	90°
β	115.741 ± 0.005°
γ	90°
Cell volume	447.56 ± 0.07 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0386
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283572 (current)	2023-05-06	cif/ Updating files of 2022700, 2022701, 2022702, 2022703, 2022704 Original log message: Adding full bibliography for 2022700--2022704.cif.	2022702.cif
281907	2023-03-16	cif/ hkl/ Adding structures of 2022700, 2022701, 2022702, 2022703, 2022704 via cif-deposit CGI script.	2022702.cif