Crystallography Open Database

Information card for entry 4027393

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Structure parameters

Formula	C16 H15 N O4
Calculated formula	C16 H15 N O4
SMILES	N1(C)c2ccccc2c2c(coc(=O)c12)CC(=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	13.362 ± 0.003 Å
b	13.883 ± 0.003 Å
c	7.8491 ± 0.0017 Å
α	90°
β	103.842 ± 0.003°
γ	90°
Cell volume	1413.8 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0586
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	4027393.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.	4027393.cif
81475	2013-04-15	cif/ Adding structures of 4027393 via cif-deposit CGI script.	4027393.cif