Crystallography Open Database

Information card for entry 4027392

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Structure parameters

Formula	C23 H28 N O5 P
Calculated formula	C23 H28 N O5 P
SMILES	P1(=O)(OCC(CO1)(C)C)/C=C\1c2c3c(n(C)c2C(=O)OC21CCCCC2)cccc3
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	7.1222 ± 0.0009 Å
b	17.729 ± 0.002 Å
c	16.957 ± 0.002 Å
α	90°
β	93.189 ± 0.003°
γ	90°
Cell volume	2137.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1811
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	1.21
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027392.cif
178452	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.	4027392.cif
81474	2013-04-15	cif/ Adding structures of 4027392 via cif-deposit CGI script.	4027392.cif