Crystallography Open Database

Information card for entry 2238630

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>'-(2-Hydroxypropane-1,3-diyl)bis(2-hydroxybenzamide) monohydrate
Formula	C17 H20 N2 O6
Calculated formula	C17 H20 N2 O6
SMILES	OC(CNC(=O)c1ccccc1O)CNC(=O)c1ccccc1O.O
Title of publication	<i>N</i>,<i>N</i>'-(2-Hydroxypropane-1,3-diyl)bis(2-hydroxybenzamide) monohydrate
Authors of publication	Yebedri, Sihem; Louhibi, Samira; Bouacida, Sofiane; Ourari, Ali; Roisnel, Thierry
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1591
a	12.8969 ± 0.001 Å
b	28.001 ± 0.002 Å
c	4.533 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1637 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238630.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238630.cif
89572	2013-11-06	cif/ Adding structures of 2238630 via cif-deposit CGI script.	2238630.cif