Crystallography Open Database

Information card for entry 1502520

Preview

Coordinates	1502520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 O4
Calculated formula	C9 H14 O4
SMILES	O1[C@@H](OC)C[C@@H]2O[C@@]2([C@@H]1C)C(=O)C
Title of publication	Short and efficient synthetic route to methyl α-trioxacarcinoside B and anomerically activated derivatives.
Authors of publication	Magauer, Thomas; Myers, Andrew G.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5584 - 5587
a	8.0667 ± 0.0002 Å
b	8.2677 ± 0.0002 Å
c	14.2711 ± 0.0003 Å
α	90°
β	101.049 ± 0.001°
γ	90°
Cell volume	934.14 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0251
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1502520.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502520.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502520.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502520.cif
35814	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502520 via cif-deposit CGI script.	1502520.cif