Crystallography Open Database

Information card for entry 4034181

Preview

Coordinates	4034181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 N2 O3 S
Calculated formula	C27 H24 N2 O3 S
SMILES	S(=O)(=O)(n1cc(c2c(N)cc3ccccc3c12)Cc1cccc(OC)c1)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	9.185 ± 0.0005 Å
b	10.8127 ± 0.0006 Å
c	13.1573 ± 0.0007 Å
α	66.694 ± 0.002°
β	82.606 ± 0.002°
γ	70.197 ± 0.002°
Cell volume	1129.1 ± 0.11 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0491
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
222723 (current)	2019-11-04	cif/ Adding structures of 4034181 via cif-deposit CGI script.	4034181.cif