Crystallography Open Database

Information card for entry 7156034

Preview

Coordinates	7156034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H30 F5 N O2
Calculated formula	C48 H30 F5 N O2
SMILES	OC(c1c(n(C(=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)c2ccccc2)c2c1cc(F)cc2)c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
Title of publication	A BF<sub>3</sub>·Et<sub>2</sub>O catalyzed atom-economical approach to highly substituted indole-3-carbinols from nitrosobenzenes and propargylic alcohols.
Authors of publication	Muthusamy, Sengodagounder; Balasubramani, Alagesan; Suresh, Eringathodi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	5
Pages of publication	756 - 764
a	29.898 ± 0.003 Å
b	12.7893 ± 0.0014 Å
c	24.928 ± 0.003 Å
α	90°
β	123.131 ± 0.002°
γ	90°
Cell volume	7982.2 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
230674 (current)	2019-11-17	cif/ Updating files of 7156034 Original log message: Adding full bibliography for 7156034.cif.	7156034.cif
204480	2017-12-22	cif/ Adding structures of 7156034 via cif-deposit CGI script.	7156034.cif