Crystallography Open Database

Information card for entry 7159898

Preview

Coordinates	7159898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 N2
Calculated formula	C35 H28 N2
SMILES	n1(c2c(c(c3c(c4ccc(cc4)C)cc(c4c3n(c3c4cccc3)C)c3ccccc3)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	10.7077 ± 0.0008 Å
b	9.2729 ± 0.0007 Å
c	25.954 ± 0.002 Å
α	90°
β	98.298 ± 0.003°
γ	90°
Cell volume	2550 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 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	0.0667
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7159898.cif
291217	2024-04-16	cif/ Adding structures of 7159896, 7159897, 7159898 via cif-deposit CGI script.	7159898.cif