Crystallography Open Database

Information card for entry 4029510

Preview

Coordinates	4029510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O2
Calculated formula	C22 H18 N2 O2
SMILES	n12c3ccccc3c(c1C(=C(CC2)C(=O)OCC)c1ccccc1)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	9.2424 ± 0.0014 Å
b	10.0425 ± 0.0019 Å
c	11.6734 ± 0.0018 Å
α	66.357 ± 0.016°
β	76.443 ± 0.013°
γ	63.89 ± 0.016°
Cell volume	889 ± 0.3 Å³
Cell temperature	297 ± 0.1 K
Ambient diffraction temperature	297 ± 0.1 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	0.1187
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2505
Weighted residual factors for all reflections included in the refinement	0.281
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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