Crystallography Open Database

Information card for entry 4036212

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Structure parameters

Common name	epoxide; Structure 10
Chemical name	(3aR,5S,6S,6aR)-6-benzyloxy-5- (benzyloxymethyl)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[2,3 -d][1,3]dioxole
Formula	C24 H28 O6
Calculated formula	C24 H28 O6
SMILES	CC1(C)O[C@@H]2[C@@H]([C@@H]([C@@]([C@H]3CO3)(COCc3ccccc3)O2)OCc2ccccc2)O1
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	10.6029 ± 0.0015 Å
b	8.4121 ± 0.0011 Å
c	13.0245 ± 0.0017 Å
α	90°
β	109.451 ± 0.005°
γ	90°
Cell volume	1095.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	4036212.cif
234398	2019-11-23	cif/ Adding structures of 4036212 via cif-deposit CGI script.	4036212.cif