Crystallography Open Database

Information card for entry 4036982

Preview

Coordinates	4036982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O2
Calculated formula	C18 H16 N2 O2
SMILES	C12(c3ccccc3N(C1=O)C)CCN=C(c1ccccc1)O2
Title of publication	Iodine(III)-Mediated Selective Intermolecular C-H Amination for the Chemical Diversification of Tryptamines.
Authors of publication	Bosnidou, Alexandra E.; Millán, Alba; Ceballos, Javier; Martínez, Claudio; Muñiz, Kilian
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6496 - 6504
a	9.5212 ± 0.0003 Å
b	45.993 ± 0.0011 Å
c	10.9044 ± 0.0004 Å
α	90°
β	112.281 ± 0.004°
γ	90°
Cell volume	4418.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0799
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.203
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235512 (current)	2019-11-23	cif/ Adding structures of 4036982 via cif-deposit CGI script.	4036982.cif