Crystallography Open Database

Information card for entry 4034182

Preview

Coordinates	4034182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N2 O2 S
Calculated formula	C26 H22 N2 O2 S
SMILES	S(=O)(=O)(n1c2c3c(cc(c2c(c1)Cc1ccccc1)N)cccc3)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	9.2355 ± 0.0018 Å
b	10.511 ± 0.0019 Å
c	11.803 ± 0.002 Å
α	101.008 ± 0.004°
β	110.17 ± 0.004°
γ	93.425 ± 0.004°
Cell volume	1045.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	0.844
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
222724 (current)	2019-11-04	cif/ Adding structures of 4034182 via cif-deposit CGI script.	4034182.cif