Crystallography Open Database

Information card for entry 1505762

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Structure parameters

Formula	C21 H21 N O3
Calculated formula	C21 H21 N O3
SMILES	c1cc(ccc1/C=C/C=C/C=C/c1ccc(cc1)OCCC)N(=O)=O
Title of publication	Fluorescence spectroscopic properties and crystal structure of a series of donor-acceptor diphenylpolyenes.
Authors of publication	Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki
Journal of publication	The journal of physical chemistry. A
Year of publication	2006
Journal volume	110
Journal issue	50
Pages of publication	13379 - 13387
a	14.193 ± 0.004 Å
b	7.299 ± 0.002 Å
c	17.052 ± 0.005 Å
α	90°
β	95.895 ± 0.005°
γ	90°
Cell volume	1757.2 ± 0.9 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.2503
Weighted residual factors for all reflections included in the refinement	0.2656
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505762.cif
176729	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 1.	1505762.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505762.cif
47711	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505762 via cif-deposit CGI script.	1505762.cif