Crystallography Open Database

Information card for entry 7159896

Preview

Coordinates	7159896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N2
Calculated formula	C31 H26 N2
SMILES	n1(c2c(c(c3c4n(c5c(c4c(cc3c3ccccc3)C3CC3)cccc5)C)c1)cccc2)C
Title of publication	Cu(OTf)<sub>2</sub>/HFIP catalyzed regioselective cycloisomerization of indole-C3-functionalized alkynols to carbazoles.
Authors of publication	Yaragorla, Srinivasarao; Khan, Tabassum; Chakroborty, Sayonika
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	18
Pages of publication	3622 - 3629
a	13.2329 ± 0.0018 Å
b	9.328 ± 0.0011 Å
c	19.219 ± 0.003 Å
α	90°
β	102.019 ± 0.005°
γ	90°
Cell volume	2320.3 ± 0.6 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.2235
Weighted residual factors for all reflections included in the refinement	0.2386
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
293262 (current)	2024-07-05	cif/ Updating files of 7159896, 7159897, 7159898 Original log message: Adding full bibliography for 7159896--7159898.cif.	7159896.cif
291217	2024-04-16	cif/ Adding structures of 7159896, 7159897, 7159898 via cif-deposit CGI script.	7159896.cif