Crystallography Open Database

Information card for entry 4027394

Preview

Coordinates	4027394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cl3 N O4 S
Calculated formula	C21 H18 Cl3 N O4 S
SMILES	Cn1c2c(c3ccccc13)c(coc2=O)C(C)S(=O)(=O)c1ccc(cc1)Cl.C(Cl)Cl
Title of publication	Palladium-Catalyzed Annulation of Allenes with Indole-2-carboxylic Acid Derivatives: Synthesis of Indolo[2,3-c]pyrane-1-ones via Ar-I Reactivity or C-H Functionalization
Authors of publication	R. Rama Suresh; K. C. Kumara Swamy
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6959 - 6969
a	9.1437 ± 0.0008 Å
b	9.3147 ± 0.0007 Å
c	12.7844 ± 0.0016 Å
α	92.975 ± 0.008°
β	95.65 ± 0.009°
γ	91.661 ± 0.006°
Cell volume	1081.47 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027394.cif
81476	2013-04-15	cif/ Adding structures of 4027394 via cif-deposit CGI script.	4027394.cif