Crystallography Open Database

Information card for entry 4029509

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Structure parameters

Formula	C18 H18 N2 O2
Calculated formula	C18 H18 N2 O2
SMILES	n12c3c(cccc3)c(c2C(=C(CC1)C(=O)OC)CCC)C#N
Title of publication	Tandem Reactions via Barton Esters with Intermolecular Addition and Vinyl Radical Substitution onto Indole.
Authors of publication	Coyle, Robert; McArdle, Patrick; Aldabbagh, Fawaz
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5903 - 5907
a	9.088 ± 0.004 Å
b	12.184 ± 0.003 Å
c	15.086 ± 0.003 Å
α	101.612 ± 0.02°
β	90.49 ± 0.03°
γ	107.47 ± 0.03°
Cell volume	1556.5 ± 0.9 Å³
Cell temperature	297.8 ± 0.8 K
Ambient diffraction temperature	297.8 ± 0.8 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2932
Residual factor for significantly intense reflections	0.1188
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2696
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029509.cif
178474	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 4/02/95.	4029509.cif
119196	2014-07-05	cif/ Updating files of 4029509, 4029510 Original log message: Adding full bibliography for 4029509--4029510.cif.	4029509.cif
114926	2014-05-30	cif/ Adding structures of 4029509 via cif-deposit CGI script.	4029509.cif