Crystallography Open Database

Information card for entry 4514417

Preview

Coordinates	4514417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N3 O2
Calculated formula	C18 H15 N3 O2
SMILES	c1(C(=O)OC2CC=CC2)cc2c(cccc2)n1c1ncccn1
Title of publication	RhCl3·3H2O-Catalyzed Regioselective C(sp2)‒H Alkoxycarbonylation: Efficient Synthesis of Indole- and Pyrrole-2-carboxylic Acid Esters
Authors of publication	Zhao, Kang; Du, Rongrong; Wang, Bingyang; Liu, Jianhua; Xia, Chungu; Yang, Lei
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	6
Pages of publication	5545
a	15.251 ± 0.002 Å
b	10.6393 ± 0.0016 Å
c	19.017 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3085.7 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1537
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
223178 (current)	2019-11-04	cif/ Updating files of 4514415, 4514416, 4514417, 4514418 Original log message: Adding full bibliography for 4514415--4514418.cif.	4514417.cif
215312	2019-05-21	cif/ Adding structures of 4514417 via cif-deposit CGI script.	4514417.cif