Crystallography Open Database

Information card for entry 4117411

Preview

Coordinates	4117411.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ubsc04
Formula	C30 H27 N O2 S
Calculated formula	C30 H27 N O2 S
SMILES	S(=O)(=O)(N1[C@@H](Cc2c1cccc2)CC=C(c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Copper-Catalyzed Enantioselective Intramolecular Alkene Amination/Intermolecular Heck-Type Coupling Cascade
Authors of publication	Timothy W. Liwosz; Sherry R. Chemler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2020 - 2023
a	7.3579 ± 0.0019 Å
b	16.661 ± 0.004 Å
c	39.735 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	4871 ± 2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178945 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/74.	4117411.cif
74488	2013-02-27	cif/ Adding structures of 4117411 via cif-deposit CGI script.	4117411.cif