Crystallography Open Database

Information card for entry 1519868

1519867 << 1519868 >> 1519869

Preview

Coordinates	1519868.cif

Structure parameters

Chemical name	2,3-Dihydrothieno[3,4-B][1,4]dioxin-5-ylmethanol
Formula	C7 H8 O3 S
Calculated formula	C7 H8 O3 S
SMILES	c1(c2c(cs1)OCCO2)CO
Title of publication	2,3-Dihydrothieno[3,4-B][1,4]dioxin-5-ylmethanol
Authors of publication	Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	264
a	4.951 ± 0.0001 Å
b	7.8949 ± 0.0003 Å
c	18.7417 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	732.57 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0358
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519868.cif
137201	2015-05-22	cif/ Adding structures of 1519868 via cif-deposit CGI script.	1519868.cif