Crystallography Open Database

Information card for entry 4027395

Preview

Coordinates	4027395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O3
Calculated formula	C21 H19 N O3
SMILES	C(n1c2c(c3ccccc13)C(=C)C(c1ccccc1)OC2=O)OCC
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	13.0768 ± 0.0016 Å
b	16.069 ± 0.002 Å
c	8.6435 ± 0.0009 Å
α	90°
β	105.021 ± 0.013°
γ	90°
Cell volume	1754.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.2069
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	0.783
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.	4027395.cif
81477	2013-04-15	cif/ Adding structures of 4027395 via cif-deposit CGI script.	4027395.cif