Crystallography Open Database

Information card for entry 1519792

1519791 << 1519792 >> 1519793

Preview

Coordinates	1519792.cif

Structure parameters

Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	C(c1cccc2c1OCCO2)O
Title of publication	2,3-Dihydro-1,4-benzodioxin-5-ylmethanol
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	375
a	7.8484 ± 0.0006 Å
b	8.3983 ± 0.0007 Å
c	24.1255 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1590.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.2549
Weighted residual factors for all reflections included in the refinement	0.2736
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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.	1519792.cif
137061	2015-05-20	cif/ Adding structures of 1519792 via cif-deposit CGI script.	1519792.cif