Crystallography Open Database

Information card for entry 4036211

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Structure parameters

Common name	acetal, structure 15
Chemical name	(3aS,3bR,7aS,8aR)-7a-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydro -3bH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxin-3b-ol
Formula	C14 H22 O8
Calculated formula	C14 H22 O8
SMILES	O1C(O[C@H]2O[C@]3([C@@](OCOC3)(O)[C@@H]12)[C@@H]1OC(OC1)(C)C)(C)C
Title of publication	Modular Synthesis of Constrained Ethyl (cEt) Purine and Pyrimidine Nucleosides.
Authors of publication	Blade, Helen; Bradley, Derek; Diorazio, Louis; Evans, Timothy; Hayter, Barry R.; Howell, Gareth P.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	10
Pages of publication	5337 - 5343
a	6.098 ± 0.004 Å
b	7.378 ± 0.005 Å
c	9.239 ± 0.005 Å
α	106.18 ± 0.02°
β	100.896 ± 0.019°
γ	96.42 ± 0.02°
Cell volume	386 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0848
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036211.cif
234396	2019-11-23	cif/ Adding structures of 4036211 via cif-deposit CGI script.	4036211.cif