Crystallography Open Database

Information card for entry 1555360

Preview

Coordinates	1555360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 N2 O4 S2
Calculated formula	C38 H30 N2 O4 S2
SMILES	S(=O)(=O)(N1C(C2=C(c3c(n(S(=O)(=O)c4ccc(C)cc4)c4c3cccc4)C2)c2c1cccc2)c1ccccc1)c1ccc(C)cc1
Title of publication	One-Pot Relay Gold(I) and Brønsted Acid Catalysis: Cyclopenta[b]annulation of Indoles via Hydroamination/Nazarov-Type Cyclization Cascade of Enynols.
Authors of publication	Dhiman, Seema; Ramasastry, S. S. V.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	5116 - 5119
a	9.37 ± 0.003 Å
b	12.582 ± 0.004 Å
c	14.702 ± 0.004 Å
α	90.83 ± 0.003°
β	105.888 ± 0.003°
γ	110.831 ± 0.003°
Cell volume	1546 ± 0.8 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.0523
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
238549 (current)	2019-11-24	cif/ Adding structures of 1555360 via cif-deposit CGI script.	1555360.cif