Crystallography Open Database

Information card for entry 1518650

Preview

Coordinates	1518650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl N O4
Calculated formula	C25 H22 Cl N O4
SMILES	ClCC(=O)O[C@H]1[C@@](N(c2c1cccc2)C(=O)OC)(Cc1ccccc1)c1ccccc1.ClCC(=O)O[C@@H]1[C@](N(c2c1cccc2)C(=O)OC)(Cc1ccccc1)c1ccccc1
Title of publication	Palladium-catalyzed diastereoselective oxyarylation of 2-alkylindoles.
Authors of publication	Ramella, Vincenzo; He, Zhiheng; Daniliuc, Constantin G.; Studer, Armido
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	664 - 667
a	8.5929 ± 0.0002 Å
b	9.9207 ± 0.0003 Å
c	13.6227 ± 0.0006 Å
α	73.585 ± 0.001°
β	78.745 ± 0.001°
γ	86.593 ± 0.001°
Cell volume	1092.53 ± 0.06 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
176729 (current)	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.	1518650.cif
133002	2015-03-04	cif/ Updating files of 1518649, 1518650 Original log message: Adding full bibliography for 1518649--1518650.cif.	1518650.cif
130873	2015-02-04	cif/ Adding structures of 1518649, 1518650 via cif-deposit CGI script.	1518650.cif