Crystallography Open Database

Information card for entry 1518820

Preview

Coordinates	1518820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 N O
Calculated formula	C23 H17 N O
SMILES	c1(=O)c(c(c2cccc3c2n1CC3)c1ccccc1)c1ccccc1
Title of publication	Expedient Synthesis of Pyrroloquinolinones by Rh-Catalyzed Annulation of N-Carbamoyl Indolines with Alkynes through a Directed C-H Functionalization/C-N Cleavage Sequence.
Authors of publication	Yang, Xiao-Fei; Hu, Xu-Hong; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1481 - 1484
a	9.9575 ± 0.0004 Å
b	10.7208 ± 0.0005 Å
c	16.4862 ± 0.0008 Å
α	91.531 ± 0.002°
β	105.749 ± 0.003°
γ	104.208 ± 0.003°
Cell volume	1633.82 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	1518820.cif
134871	2015-04-04	cif/ Updating files of 1518820 Original log message: Adding full bibliography for 1518820.cif.	1518820.cif
133787	2015-03-11	cif/ Adding structures of 1518820 via cif-deposit CGI script.	1518820.cif