Crystallography Open Database

Information card for entry 4512179

Preview

Coordinates	4512179.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-pyrazolidineacetic acid, 2-ethyl-5-oxo-α- [[(phenylmethoxy)carbonyl]amino]- methyl ester, (αR,3S)-rel
Formula	C16 H21 N3 O5
Calculated formula	C16 H21 N3 O5
Title of publication	Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study
Authors of publication	Lo Presti, Leonardo; Sist, Mattia; Loconte, Laura; Pinto, Andrea; Tamborini, Lucia; Gatti, Carlo
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5822
a	14.4188 ± 0.0011 Å
b	9.2474 ± 0.0007 Å
c	25.0399 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3338.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.034
Residual factor for significantly intense reflections	0.02
Weighted residual factors for all reflections included in the refinement	0.043
RFsqd	0.022
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512179.cif
126865	2014-11-11	cif/ Updating files of 4512179 Original log message: Adding full bibliography for 4512179.cif.	4512179.cif
125677	2014-10-22	cif/ Adding structures of 4512179 via cif-deposit CGI script.	4512179.cif