Crystallography Open Database

Information card for entry 4034183

Preview

Coordinates	4034183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 F3 N O2 S
Calculated formula	C27 H20 F3 N O2 S
SMILES	S(=O)(=O)(n1cc(c2ccc3ccccc3c12)Cc1ccc(cc1)C(F)(F)F)c1ccc(cc1)C
Title of publication	Palladium(II)-Catalyzed Cascade Reactions of Ene-Ynes Tethered to Cyano/Aldehyde: Access to Naphtho[1,2-<i>b</i>]furans and Benzo[<i>g</i>]indoles.
Authors of publication	Jash, Moumita; De, Sukanya; Pramanik, Subhendu; Chowdhury, Chinmay
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	8959 - 8975
a	12.69 ± 0.009 Å
b	11.602 ± 0.008 Å
c	16.618 ± 0.011 Å
α	90°
β	95.24 ± 0.01°
γ	90°
Cell volume	2436 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1562
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2393
Weighted residual factors for all reflections included in the refinement	0.2925
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
222725 (current)	2019-11-04	cif/ Adding structures of 4034183 via cif-deposit CGI script.	4034183.cif