Crystallography Open Database

Information card for entry 2238691

Preview

Coordinates	2238691.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(3<i>S</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-2-Oxohexahydrofuro[3,2-<i>b</i>]furan-3,6-diyl dibenzoate
Formula	C20 H16 O7
Calculated formula	C20 H16 O7
SMILES	O=C1O[C@H]2[C@@H]([C@@H]1OC(=O)c1ccccc1)OC[C@H]2OC(=O)c1ccccc1
Title of publication	(3<i>S</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-2-Oxohexahydrofuro[3,2-<i>b</i>]furan-3,6-diyl dibenzoate
Authors of publication	Piccialli, Vincenzo; Oliviero, Giorgia; Zaccaria, Sabrina; Centore, Roberto; Tuzi, Angela
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1494 - o1495
a	7.487 ± 0.0007 Å
b	10.205 ± 0.0014 Å
c	22.232 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1698.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.0469
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238691.cif
89651	2013-11-06	cif/ Adding structures of 2238691 via cif-deposit CGI script.	2238691.cif