Crystallography Open Database

Information card for entry 4036983

Preview

Coordinates	4036983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Cl2 N3 O4 S
Calculated formula	C21 H25 Cl2 N3 O4 S
SMILES	S(=O)(=O)(/N=C1/N(c2c(C1(O)CCNC(=O)C)cccc2)C)c1ccc(cc1)C.C(Cl)Cl
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	7.3361 ± 0.0004 Å
b	12.4151 ± 0.0007 Å
c	12.693 ± 0.0007 Å
α	104.52 ± 0.002°
β	93.01 ± 0.002°
γ	98.217 ± 0.002°
Cell volume	1102.93 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
235514 (current)	2019-11-23	cif/ Adding structures of 4036983 via cif-deposit CGI script.	4036983.cif