Crystallography Open Database

Information card for entry 4026603

Preview

Coordinates	4026603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 O4
Calculated formula	C11 H14 O4
SMILES	[C@H]1([C@H]([C@H]([C@@H](O1)CO)O)O)c1ccccc1
Title of publication	A Modular Approach to Aryl-C-ribonucleosides via the Allylic Substitution and Ring-Closing Metathesis Sequence. A Stereocontrolled Synthesis of All Four α-/β- and d-/l-C-Nucleoside Stereoisomers
Authors of publication	Jan Štambaský; Vojtěch Kapras; Martin Štefko; Ondřej Kysilka; Michal Hocek; Andrei V. Malkov; Pavel Kočovský
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7781 - 7803
a	6.763 ± 0.006 Å
b	6.781 ± 0.004 Å
c	11.095 ± 0.011 Å
α	90°
β	99.41 ± 0.04°
γ	90°
Cell volume	502 ± 0.7 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0409
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for all reflections	0.0937
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.0041
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
178445 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66.	4026603.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026603.cif
39719	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026603 via cif-deposit CGI script.	4026603.cif