Crystallography Open Database

Information card for entry 7228730

Preview

Coordinates	7228730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O5
Calculated formula	C15 H16 O5
SMILES	CCOC(=O)[C@@]([C@H]1C=CC(=O)O1)(c1ccc(cc1)C)O.CCOC(=O)[C@]([C@@H]1C=CC(=O)O1)(c1ccc(cc1)C)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	11.655 ± 0.001 Å
b	11.401 ± 0.003 Å
c	20.988 ± 0.0019 Å
α	90°
β	104.186 ± 0.002°
γ	90°
Cell volume	2703.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7228730.cif