Crystallography Open Database

Information card for entry 7121263

Preview

Coordinates	7121263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 I N2 O5 S2
Calculated formula	C28 H29 I N2 O5 S2
SMILES	Ic1c(n(C(=O)C(C)(C)C)c2c1cccc2)CN(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
Title of publication	1,3-Iodo-amination of 2-methyl indoles via C<sub>sp<sup>2</sup></sub>-C<sub>sp<sup>3</sup></sub> dual functionalization with iodine reagent.
Authors of publication	Moriyama, Katsuhiko; Hamada, Tsukasa; Ishida, Kazuma; Togo, Hideo
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	34
Pages of publication	4258 - 4261
a	11.244 ± 0.003 Å
b	10.311 ± 0.003 Å
c	24.381 ± 0.007 Å
α	90°
β	100.978 ± 0.004°
γ	90°
Cell volume	2774.9 ± 1.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.048
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
228585 (current)	2019-11-17	cif/ Updating files of 7121262, 7121263, 7121264 Original log message: Adding full bibliography for 7121262--7121264.cif.	7121263.cif
206346	2018-02-10	cif/ Adding structures of 7121262, 7121263, 7121264 via cif-deposit CGI script.	7121263.cif