Crystallography Open Database

Information card for entry 2019218

2019217 << 2019218 >> 2019219

Preview

Coordinates	2019218.cif
Original IUCr paper	HTML

Structure parameters

Common name	(+)-6-aminopenicillanic acid
Chemical name	(2<i>S</i>,5<i>R</i>,6<i>R</i>)-6-Amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Formula	C8 H12 N2 O3 S
Calculated formula	C8 H12 N2 O3 S
SMILES	N12[C@H](C(S[C@@H]1[C@@H](C2=O)[NH3+])(C)C)C(=O)[O-]
Title of publication	Crystal structure and packing energy calculations of (+)-6-aminopenicillanic acid
Authors of publication	Saouane, Sofiane; Buth, Gernot; Fabbiani, Francesca P. A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	1238 - 1242
a	6.1954 ± 0.0004 Å
b	10.4543 ± 0.0007 Å
c	14.7654 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	956.33 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0331
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019218.cif
91122	2013-12-09	cif/ Adding structures of 2019218 via cif-deposit CGI script.	2019218.cif