Crystallography Open Database

Information card for entry 4033194

Preview

Coordinates	4033194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl N O3 S
Calculated formula	C20 H24 Cl N O3 S
SMILES	ClC[C@H]1[C@@H]([C@H](N(S(=O)(=O)c2ccc(cc2)C)C1)C)c1c(OC)cccc1.ClC[C@@H]1[C@H]([C@@H](N(S(=O)(=O)c2ccc(cc2)C)C1)C)c1c(OC)cccc1
Title of publication	Visible-Light-Mediated Annulation of Electron-Rich Alkenes and Nitrogen-Centered Radicals from N-Sulfonylallylamines: Construction of Chloromethylated Pyrrolidine Derivatives.
Authors of publication	Crespin, Lorène N S; Greb, Andreas; Blakemore, David C.; Ley, Steven V.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13093 - 13108
a	14.1684 ± 0.0003 Å
b	9.609 ± 0.0002 Å
c	14.3695 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1956.32 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0278
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204796 (current)	2018-01-06	cif/ Updating files of 4033193, 4033194 Original log message: Adding full bibliography for 4033193--4033194.cif.	4033194.cif
203453	2017-11-23	cif/ Adding structures of 4033194 via cif-deposit CGI script.	4033194.cif