Crystallography Open Database

Information card for entry 1519877

1519876 << 1519877 >> 1519878

Preview

Coordinates	1519877.cif

Structure parameters

Chemical name	5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine
Formula	C12 H17 B O4 S
Calculated formula	C12 H17 B O4 S
SMILES	c1(c2c(cs1)OCCO2)B1OC(C(C)(C)O1)(C)C
Title of publication	5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)- 2,3-dihydrothieno[3,4-B][1,4]dioxine
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	285
a	7.817 ± 0.0003 Å
b	9.2412 ± 0.0002 Å
c	10.0613 ± 0.0003 Å
α	85.45 ± 0.002°
β	67.97 ± 0.002°
γ	79.532 ± 0.002°
Cell volume	662.48 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1519877.cif
137210	2015-05-22	cif/ Adding structures of 1519877 via cif-deposit CGI script.	1519877.cif