Crystallography Open Database

Information card for entry 4033472

Preview

Coordinates	4033472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H30 F3 N O
Calculated formula	C45 H30 F3 N O
SMILES	c1(c(c(c(c2ccc3c(c12)c(cn3Cc1ccccc1)C(=O)C(F)(F)F)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Weak Directing Group Steered Formal Oxidative [2+2+2]-Cyclization for Selective Benzannulation of Indoles.
Authors of publication	Bettadapur, Kiran R.; Kapanaiah, Raja; Lanke, Veeranjaneyulu; Prabhu, Kandikere Ramaiah
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1810 - 1818
a	14.2573 ± 0.0013 Å
b	19.037 ± 0.002 Å
c	25.037 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6795.4 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.2579
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.2787
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
227546 (current)	2019-11-12	cif/ Updating files of 4033472 Original log message: Adding full bibliography for 4033472.cif.	4033472.cif
205992	2018-02-01	cif/ Adding structures of 4033472 via cif-deposit CGI script.	4033472.cif