Crystallography Open Database

Information card for entry 1551986

1551985 << 1551986 >> 1551987

Preview

Coordinates	1551986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 Cl N3 O
Calculated formula	C27 H20 Cl N3 O
SMILES	Clc1ccc(n2c(nnc2c2ccc(OC)cc2)c2ccc(c3ccccc3)cc2)cc1
Title of publication	B(C6F5)3-Catalyzed Dehydrogenative Cyclization of N-Tosylhydrazones and Anilines via a Lewis Adduct: A Combined Experimental and Computational Investigations
Authors of publication	Guru, Murali Mohan; De, Sriman; Dutta, Sayan; Koley, Debasis; Maji, Biplab
Journal of publication	Chemical Science
Year of publication	2019
a	8.3302 ± 0.0003 Å
b	24.2725 ± 0.0008 Å
c	11.2388 ± 0.0005 Å
α	90°
β	108.153 ± 0.004°
γ	90°
Cell volume	2159.32 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0595
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation probe	x-ray
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
216777 (current)	2019-07-06	cif/ Adding structures of 1551986 via cif-deposit CGI script.	1551986.cif