Crystallography Open Database

Information card for entry 4086405

Preview

Coordinates	4086405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 O4 S
Calculated formula	C13 H13 N3 O4 S
SMILES	S(=O)(=O)(NCCc1ncccc1)c1ccc(N(=O)=O)cc1
Title of publication	Base-Free Transfer Hydrogenation of Ketones Using Cp*Ir(pyridinesulfonamide)Cl Precatalysts
Authors of publication	Ruff, Andrew; Kirby, Christopher; Chan, Benny C.; O'Connor, Abby R.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Pages of publication	327 - 335
a	7.2086 ± 0.0006 Å
b	14.8189 ± 0.0011 Å
c	24.7866 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2647.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
275245 (current)	2022-05-09	cif/4/08/64/ Removed the 'â' and 'â' sequences from the value of the '_computing_molecular_graphics' data item in entries 4086405-4086409.	4086405.cif
176449	2016-02-15	cif/ Adding structures of 4086405, 4086406, 4086407, 4086408, 4086409 via cif-deposit CGI script.	4086405.cif