Crystallography Open Database

Information card for entry 2238882

Preview

Coordinates	2238882.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(-)-Benzyl 2,3-dideoxy-β-<i>D</i>-<i>erythro</i>-hex-2-enopyranoside
Formula	C13 H16 O4
Calculated formula	C13 H16 O4
SMILES	OC[C@H]1O[C@H](C=C[C@H]1O)OCc1ccccc1
Title of publication	({-})-Benzyl 2,3-dideoxy-β-<small>D</small>-<i>erythro</i>-hex-2-enopyranoside
Authors of publication	Ohba, Shigeru; Okazaki, Hayato; Ueda, Yuji; Hanaya, Kengo; Shoji, Mitsuru; Sugai, Takeshi
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1811
a	19.5 ± 0.009 Å
b	5.291 ± 0.002 Å
c	6.0809 ± 0.0015 Å
α	90°
β	94.27 ± 0.03°
γ	90°
Cell volume	625.7 ± 0.4 Å³
Cell temperature	292 K
Ambient diffraction temperature	292 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 significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238882.cif
92222	2014-01-12	cif/ Adding structures of 2238882 via cif-deposit CGI script.	2238882.cif