Crystallography Open Database

Information card for entry 1519873

1519872 << 1519873 >> 1519874

Preview

Coordinates	1519873.cif

Structure parameters

Chemical name	2,3-Dihydrothieno[3,4-B][1,4]dioxine-5-carbaldehyde
Formula	C7 H6 O3 S
Calculated formula	C7 H6 O3 S
SMILES	c1(c2c(cs1)OCCO2)C=O
Title of publication	2,3-Dihydrothieno[3,4-B][1,4]dioxine-5-carbaldehyde
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	277
a	10.0118 ± 0.0008 Å
b	4.3353 ± 0.0003 Å
c	16.617 ± 0.0014 Å
α	90°
β	106.29 ± 0.002°
γ	90°
Cell volume	692.29 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1854
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	1519873.cif
137206	2015-05-22	cif/ Adding structures of 1519873 via cif-deposit CGI script.	1519873.cif