Crystallography Open Database

Information card for entry 4029448

Preview

Structure parameters

Formula	C18 H15 F3 N2 O2 S
Calculated formula	C18 H15 F3 N2 O2 S
SMILES	S(=O)(=O)(NCc1c2ncccc2cc(c1)C)c1ccc(cc1)C(F)(F)F
Title of publication	Rhodium(III)-Catalyzed Intermolecular Amidation with Azides via C(sp(3))-H Functionalization.
Authors of publication	Wang, Nuancheng; Li, Renhe; Li, Liubo; Xu, Shansheng; Song, Haibin; Wang, Baiquan
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5379 - 5385
a	12.393 ± 0.003 Å
b	10.745 ± 0.002 Å
c	13.09 ± 0.003 Å
α	90°
β	100.07 ± 0.03°
γ	90°
Cell volume	1716.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029448.cif
178473	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029448.cif
119206	2014-07-05	cif/ Updating files of 4029448 Original log message: Adding full bibliography for 4029448.cif.	4029448.cif
113806	2014-05-15	cif/ Adding structures of 4029448 via cif-deposit CGI script.	4029448.cif