Crystallography Open Database

Information card for entry 1518644

Preview

Coordinates	1518644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 N2 O
Calculated formula	C23 H20 N2 O
SMILES	O=C(n1c2c(cc(c3ccccc3)cc2)cc1c1ccccc1)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	6.345 ± 0.0014 Å
b	11.725 ± 0.003 Å
c	13.3 ± 0.003 Å
α	67.812 ± 0.003°
β	80.532 ± 0.003°
γ	84.005 ± 0.003°
Cell volume	902.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1518644.cif
132996	2015-03-04	cif/ Updating files of 1518643, 1518644 Original log message: Adding full bibliography for 1518643--1518644.cif.	1518644.cif
130870	2015-02-04	cif/ Adding structures of 1518644 via cif-deposit CGI script.	1518644.cif