Crystallography Open Database

Information card for entry 4121666

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Structure parameters

Formula	C14 H18 O4
Calculated formula	C14 H18 O4
SMILES	CC1([C@@H]([C@@H](COCc2ccccc2)OC1=O)O)C
Title of publication	A General and Enantioselective Approach to Pentoses: A Rapid Synthesis of PSI-6130, the Nucleoside Core of Sofosbuvir.
Authors of publication	Peifer, Manuel; Berger, Raphaëlle; Shurtleff, Valerie W.; Conrad, Jay C.; Macmillan, David W. C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	16
Pages of publication	5900 - 5903
a	7.0402 ± 0.0013 Å
b	8.819 ± 0.0016 Å
c	20.478 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1271.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0266
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121666.cif
179018	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121666.cif
112728	2014-05-04	cif/ Updating files of 4121665, 4121666, 4121667, 4121668 Original log message: Adding full bibliography for 4121665--4121668.cif.	4121666.cif
109217	2014-04-10	cif/ Adding structures of 4121666 via cif-deposit CGI script.	4121666.cif