Crystallography Open Database

Information card for entry 4036981

Preview

Coordinates	4036981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F N3 O3 S
Calculated formula	C20 H22 F N3 O3 S
SMILES	S(=O)(=O)(/N=C\1N(c2ccccc2C1(F)CCNC(=O)C)C)c1ccc(cc1)C
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	10.4424 ± 0.0009 Å
b	21.6082 ± 0.0016 Å
c	9.1581 ± 0.0009 Å
α	90°
β	109.547 ± 0.004°
γ	90°
Cell volume	1947.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0482
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
235510 (current)	2019-11-23	cif/ Adding structures of 4036981 via cif-deposit CGI script.	4036981.cif