Crystallography Open Database

Information card for entry 1518649

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Structure parameters

Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	O[C@H]1[C@@](N(c2c1cccc2)C(=O)OC)(c1ccccc1)C.O[C@@H]1[C@](N(c2c1cccc2)C(=O)OC)(c1ccccc1)C
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	8.9854 ± 0.0003 Å
b	18.5028 ± 0.0005 Å
c	9.4678 ± 0.0003 Å
α	90°
β	109.249 ± 0.002°
γ	90°
Cell volume	1486.07 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1518649.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.	1518649.cif
133002	2015-03-04	cif/ Updating files of 1518649, 1518650 Original log message: Adding full bibliography for 1518649--1518650.cif.	1518649.cif
130873	2015-02-04	cif/ Adding structures of 1518649, 1518650 via cif-deposit CGI script.	1518649.cif