Crystallography Open Database

Information card for entry 4028957

Preview

Structure parameters

Formula	C24 H27 N O3
Calculated formula	C24 H27 N O3
SMILES	C(/C=C1\C(=O)ON=C1c1ccccc1)=C1C=C(OC(=C1)C(C)(C)C)C(C)(C)C
Title of publication	4H-Pyran-4-ylidenes: Strong Proaromatic Donors for Organic Nonlinear Optical Chromophores
Authors of publication	Andreu, Raquel; Carrasquer, Laura; Franco, Santiago; Garín, Javier; Orduna, Jesús; Martínez de Baroja, Natalia; Alicante, Raquel; Villacampa, Belén; Allain, Magali
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	17
Pages of publication	6647 - 6657
a	10.34 ± 0.001 Å
b	12.56 ± 0.001 Å
c	16.843 ± 0.002 Å
α	90°
β	91.12 ± 0.01°
γ	90°
Cell volume	2187 ± 0.4 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	0.881
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028957.cif
178468	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028957.cif
99153	2014-01-30	cif/ Adding structures of 4028957 via cif-deposit CGI script.	4028957.cif