Crystallography Open Database

Information card for entry 1518643

Preview

Coordinates	1518643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N2 O
Calculated formula	C21 H18 N2 O
SMILES	O=C(n1c(cc2c1c1c(cc2)cccc1)c1ccccc1)N(C)C
Title of publication	Merging C-h activation and alkene difunctionalization at room temperature: a palladium-catalyzed divergent synthesis of indoles and indolines.
Authors of publication	Manna, Manash Kumar; Hossian, Asik; Jana, Ranjan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	672 - 675
a	8.964 ± 0.004 Å
b	12.046 ± 0.004 Å
c	16.315 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1761.7 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1216
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	1518643.cif
132996	2015-03-04	cif/ Updating files of 1518643, 1518644 Original log message: Adding full bibliography for 1518643--1518644.cif.	1518643.cif
130869	2015-02-04	cif/ Adding structures of 1518643 via cif-deposit CGI script.	1518643.cif