Crystallography Open Database

Information card for entry 2238486

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Structure parameters

Common name	1,2:1',2'-Di-<i>O</i>-isopropylidenedifuranose
Chemical name	6-{5-Ethyl-6-hydroxy-2,2-dimethyltetrahydro-2<i>H</i>-furo[2,3-<i>d</i>][1,3]dioxol-6a-yl}-5-ethylidene-2,2-dimethyl-tetrahydro-2<i>H</i>-furo[2,3-<i>d</i>][1,3]dioxol-6-ol
Formula	C18 H28 O8
Calculated formula	C18 H28 O8
SMILES	CC[C@@H]1O[C@H]2[C@@]([C@@H]1O)(OC(O2)(C)C)[C@@]1(O)C(=C/C)/O[C@H]2[C@@H]1OC(O2)(C)C
Title of publication	1,2:1',2'-Di-<i>O</i>-isopropylidenedifuranose-C12 higher carbon sugar
Authors of publication	Zhang, Qiurong; Zhou, Guangqiang; He, Peng; Chen, Xuebin; Liu, Hongmin
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	9
Pages of publication	o1399
a	21.5802 ± 0.0006 Å
b	15.3758 ± 0.0004 Å
c	5.73626 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	1903.36 ± 0.09 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238486.cif 2238486.hkl
181306	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/84.	2238486.cif 2238486.hkl
176798	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.	2238486.cif 2238486.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2238486.cif 2238486.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2238486.cif 2238486.hkl
88621	2013-10-02	cif/ Adding structures of 2238486 via cif-deposit CGI script.	2238486.cif