Crystallography Open Database

Information card for entry 7228731

Preview

Coordinates	7228731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O5
Calculated formula	C15 H13 N O5
SMILES	CCOC(=O)[C@]([C@@H]1C=CC(=O)O1)(c1ccc(cc1)C#N)O.CCOC(=O)[C@@]([C@H]1C=CC(=O)O1)(c1ccc(cc1)C#N)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	10.278 ± 0.0003 Å
b	10.413 ± 0.0016 Å
c	12.405 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1327.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	7228731.cif