Crystallography Open Database

Information card for entry 1514317

Preview

Coordinates	1514317.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ubsc16
Formula	C32 H42 N2 O6 S2
Calculated formula	C32 H42 N2 O6 S2
SMILES	COc1ccc2c(c1)CC(N2S(=O)(=O)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)CNS(=O)(=O)c1ccc(cc1)C
Title of publication	Copper-Catalyzed Alkene Diamination: Synthesis of Chiral 2-Aminomethyl Indolines and Pyrrolidines.
Authors of publication	Turnpenny, Benjamin W.; Chemler, Sherry R.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1786 - 1793
a	14.942 ± 0.003 Å
b	17.41 ± 0.003 Å
c	20.949 ± 0.004 Å
α	68.999 ± 0.004°
β	69.324 ± 0.004°
γ	75.701 ± 0.004°
Cell volume	4714.5 ± 1.5 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514317.cif
119382	2014-07-07	cif/ Updating files of 1514317 Original log message: Adding full bibliography for 1514317.cif.	1514317.cif
109276	2014-04-10	cif/ Adding structures of 1514317 via cif-deposit CGI script.	1514317.cif