Crystallography Open Database

Information card for entry 2238660

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Structure parameters

Common name	3methyl-DAG
Chemical name	1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-α-<i>D</i>-allofuranose
Formula	C13 H22 O6
Calculated formula	C13 H22 O6
SMILES	CC1(C)OC[C@@H](O1)[C@H]1O[C@H]2[C@@H]([C@]1(C)O)OC(O2)(C)C
Title of publication	1,2:5,6-Di-<i>O</i>-isopropylidene-3-<i>C</i>-methyl-α-<small>D</small>-allofuranose
Authors of publication	da Forezi, Luana; Silva, Marcos Moitrel Pequeno; da Santos, Fernanda; Ferreira, Vitor Francisco; Souza, Maria Cecília Bastos Vieira de
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1512
a	5.503 ± 0.004 Å
b	8.113 ± 0.001 Å
c	9.122 ± 0.002 Å
α	99.65 ± 0.02°
β	103.69 ± 0.03°
γ	98.86 ± 0.02°
Cell volume	382 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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.	2238660.cif
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.	2238660.cif
89610	2013-11-06	cif/ Adding structures of 2238660 via cif-deposit CGI script.	2238660.cif