Crystallography Open Database

Information card for entry 1505886

Preview

Structure parameters

Formula	C26 H21 N O3
Calculated formula	C26 H21 N O3
SMILES	O1c2ccc(OC(=O)c3ccccc3)cc2[C@H]2[C@@]1(c1n(c3c(c1C2)cccc3)C)C.O1c2ccc(OC(=O)c3ccccc3)cc2[C@@H]2[C@]1(c1n(c3c(c1C2)cccc3)C)C
Title of publication	Highly efficient construction of benzene ring in carbazoles by palladium-catalyzed endo-mode oxidative cyclization of 3-(3'-alkenyl)indoles.
Authors of publication	Kong, Aidi; Han, Xiuling; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1339 - 1342
a	10.1259 ± 0.0009 Å
b	14.7103 ± 0.0013 Å
c	14.0452 ± 0.0013 Å
α	90°
β	102.284 ± 0.002°
γ	90°
Cell volume	2044.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction 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 all reflections	0.0873
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
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.	1505886.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.	1505886.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505886.cif
47823	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505886 via cif-deposit CGI script.	1505886.cif