Crystallography Open Database

Information card for entry 7052636

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Structure parameters

Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2
SMILES	n1(ncc(c1C=O)c1ccccc1)C1CCCCO1
Title of publication	Synthesis of 3- and 5-formyl-4-phenyl-1H-pyrazoles: promising head units for the generation of asymmetric imine ligands and mixed metal polynuclear complexes
Authors of publication	Olguín, Juan; Brooker, Sally
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	6
Pages of publication	1242
a	10.0556 ± 0.0005 Å
b	16.6586 ± 0.0009 Å
c	7.701 ± 0.0004 Å
α	90°
β	99.229 ± 0.003°
γ	90°
Cell volume	1273.31 ± 0.12 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7052636.cif
180080	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26.	7052636.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052636.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052636.cif
23550	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7052636, 7052637, 7052638 via cif-deposit CGI script.	7052636.cif