Crystallography Open Database

Information card for entry 1519814

1519813 << 1519814 >> 1519815

Preview

Coordinates	1519814.cif
External links	PubChem

Structure parameters

Formula	C9 H10 O3
Calculated formula	C9 H10 O3
SMILES	C1C(CO)Oc2ccccc2O1
Title of publication	2-Hydroxymethyl-1,4-benzodioxan
Authors of publication	Huth, Susanne L.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	365
a	22.5496 ± 0.0004 Å
b	22.5496 ± 0.0004 Å
c	6.3581 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3233 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519814.cif
176428	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.	1519814.cif
137116	2015-05-21	cif/ Adding structures of 1519814 via cif-deposit CGI script.	1519814.cif