Crystallography Open Database

Information card for entry 1551808

Preview

Coordinates	1551808.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-(+)-1-[1-methylpyrrol-2-yl)acetyl]-4-[(1-phenylethyl)semicarbazide
Formula	C16 H20 N4 O2
Calculated formula	C16 H20 N4 O2
SMILES	n1(c(ccc1)CC(=O)NNC(=O)N[C@H](C)c1ccccc1)C
Title of publication	Synthesis and Structural Studies of (R)-(+)-1-[(1-Methylpyrrol-2-yl)acetyl]-4-(1-phenylethyl)semicarbazide
Authors of publication	PITUCHA, Monika; RZACZYNSKA, Zofia; MAZUR, Liliana
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	67
a	10.887 ± 0.003 Å
b	4.663 ± 0.001 Å
c	15.784 ± 0.003 Å
α	90°
β	103.09 ± 0.02°
γ	90°
Cell volume	780.5 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1979
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
216421 (current)	2019-06-20	cif/ Adding structures of 1551808 via cif-deposit CGI script.	1551808.cif