Crystallography Open Database

Information card for entry 4123385

Preview

Coordinates	4123385.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	D-pyroglutamic acid
Formula	C5 H7 N O3
Calculated formula	C5 H7 N O3
SMILES	OC(=O)[C@@H]1NC(=O)CC1
Title of publication	Perpetually self-propelling chiral single crystals.
Authors of publication	Panda, Manas K.; Runčevski, Tomče; Husain, Ahmad; Dinnebier, Robert E.; Naumov, Panče
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	5
Pages of publication	1895 - 1902
a	4.425 ± 0.001 Å
b	9.162 ± 0.002 Å
c	14.747 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	597.9 ± 0.2 Å³
Cell temperature	361 ± 2 K
Ambient diffraction temperature	361 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123385.cif
132906	2015-03-04	cif/ Updating files of 4123369, 4123370, 4123371, 4123372, 4123373, 4123374, 4123375, 4123376, 4123377, 4123378, 4123379, 4123380, 4123381, 4123382, 4123383, 4123384, 4123385 Original log message: Adding full bibliography for 4123369--4123385.cif.	4123385.cif
130598	2015-02-04	cif/ Adding structures of 4123379, 4123380, 4123381, 4123382, 4123383, 4123384, 4123385 via cif-deposit CGI script.	4123385.cif