Crystallography Open Database

Information card for entry 7228732

Preview

Coordinates	7228732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O5 S
Calculated formula	C12 H12 O5 S
SMILES	CCOC(=O)[C@@]([C@H]1C=CC(=O)O1)(c1cccs1)O.CCOC(=O)[C@]([C@@H]1C=CC(=O)O1)(c1cccs1)O
Title of publication	Supramolecular Synthons in the Gamma-Hydroxybutenolides
Authors of publication	De Rosa, Margherita; La Manna, Pellegrino; Soriente, Annunziata; Gaeta, Carmine; Talotta, Carmen; Hickey, Neal; Geremia, Silvano; Neri, Placido
Journal of publication	CrystEngComm
Year of publication	2017
a	11.426 ± 0.0008 Å
b	8.008 ± 0.0007 Å
c	13.885 ± 0.0013 Å
α	90°
β	103.063 ± 0.006°
γ	90°
Cell volume	1237.59 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.159
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199012 (current)	2017-07-25	cif/ Adding structures of 7228730, 7228731, 7228732, 7228733, 7228734 via cif-deposit CGI script.	7228732.cif