Crystallography Open Database

Information card for entry 1519233

1519232 << 1519233 >> 1519234

Preview

Coordinates	1519233.cif
External links	PubChem

Structure parameters

Formula	C23 H26 N2 O3
Calculated formula	C23 H26 N2 O3
SMILES	O1CCN(CC1)c1ccccc1C(O)(C#C)c1ccc(N2CCOCC2)cc1
Title of publication	C23H26N2O3
Authors of publication	Heron, Mark; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	805
a	13.189 ± 0.003 Å
b	9.3 ± 0.002 Å
c	16.258 ± 0.003 Å
α	90°
β	102.79 ± 0.03°
γ	90°
Cell volume	1944.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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 all reflections	0.0913
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519233.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.	1519233.cif
135551	2015-05-05	cif/ Adding structures of 1519233 via cif-deposit CGI script.	1519233.cif