Crystallography Open Database

Information card for entry 1547587

Preview

Coordinates	1547587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O3 S
Calculated formula	C21 H26 N2 O3 S
SMILES	S(=O)(=O)(N1CCC[C@@H]1[C@@H](Nc1ccc(OC)cc1)C=C)c1ccc(cc1)C
Title of publication	Enantioselective Synthesis of 1,2-Diamines Containing Tertiary and Quaternary Centers through Rhodium-Catalyzed DYKAT of Racemic Allylic Trichloroacetimidates.
Authors of publication	Mwenda, Edward T.; Nguyen, Hien M.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4814 - 4817
a	6.3959 ± 0.0007 Å
b	8.7834 ± 0.001 Å
c	17.916 ± 0.002 Å
α	90°
β	100.037 ± 0.005°
γ	90°
Cell volume	991.08 ± 0.19 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
201738 (current)	2017-10-05	cif/ Adding structures of 1547587 via cif-deposit CGI script.	1547587.cif