Crystallography Open Database

Information card for entry 4514415

Preview

Coordinates	4514415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 O2
Calculated formula	C17 H15 N3 O2
SMILES	c12ccccc1n(c(c2)C(=O)OCC1CC1)c1ncccn1
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	11.1449 ± 0.0014 Å
b	12.2086 ± 0.0015 Å
c	11.4303 ± 0.0015 Å
α	90°
β	107.468 ± 0.002°
γ	90°
Cell volume	1483.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0773
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	4514415.cif
215310	2019-05-21	cif/ Adding structures of 4514415 via cif-deposit CGI script.	4514415.cif