Crystallography Open Database

Information card for entry 8103279

Preview

Coordinates	8103279.cif
External links	PubChem

Structure parameters

Chemical name	N'-(5-chloro-2-hydroxybenzylidene)furan-2-carbohydrazide water
Formula	C12 H11 Cl N2 O4
Calculated formula	C12 H11 Cl N2 O4
SMILES	Clc1ccc(O)c(c1)C=NNC(=O)c1occc1.O
Title of publication	Crystal structure of N'-(5-chloro-2-hydroxybenzylidene)furan-2-carbohydrazide monohydrate, C12H9ClN2O3 · H2O
Authors of publication	Hua-Dong Dong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	89
a	4.8534 ± 0.0003 Å
b	12.4461 ± 0.001 Å
c	20.7341 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1252.46 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103279.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103279.cif
52244	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103279 via cif-deposit CGI script.	8103279.cif