Crystallography Open Database

Information card for entry 2022814

2022813 << 2022814 >> 2022815

Preview

Coordinates	2022814.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-{[(<i>S</i>)-Benzyl(methyl)amino]methylidene}pentane-2,4-dione
Formula	C14 H17 N O2
Calculated formula	C14 H17 N O2
Title of publication	Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and benzyl-, tert-butyl- and (S)-methylbenzylamine
Authors of publication	Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	8
a	10.0459 ± 0.0009 Å
b	8.1011 ± 0.0005 Å
c	15.7052 ± 0.0013 Å
α	90°
β	103.372 ± 0.007°
γ	90°
Cell volume	1243.48 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0661
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285170 (current)	2023-07-12	cif/ hkl/ Adding structures of 2022812, 2022813, 2022814 via cif-deposit CGI script.	2022814.cif