Crystallography Open Database

Information card for entry 4028956

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Structure parameters

Formula	C29 H29 N3 O
Calculated formula	C29 H29 N3 O
SMILES	C(/C=C/C=C(C#N)/C(=C(C#N)C#N)c1ccccc1)=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	20.485 ± 0.003 Å
b	9.563 ± 0.001 Å
c	7.049 ± 0.001 Å
α	78.92 ± 0.01°
β	81.79 ± 0.01°
γ	76.67 ± 0.02°
Cell volume	1311.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	0.854
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.	4028956.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.	4028956.cif
99152	2014-01-30	cif/ Adding structures of 4028956 via cif-deposit CGI script.	4028956.cif