Crystallography Open Database

Information card for entry 4109243

Preview

Coordinates	4109243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N O4 S
Calculated formula	C21 H23 N O4 S
SMILES	N1([C@@H]([C@@]1(C)[C@@H](O)C#C)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.N1([C@H]([C@]1(C)[C@H](O)C#C)COCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
Title of publication	Tetrasubstituted Pyrrolidines via a Tandem Aza-Payne/Hydroamination Reaction
Authors of publication	Jennifer M. Schomaker; Andrea R. Geiser; Rui Huang; Babak Borhan
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3794 - 3795
a	10.475 ± 0.002 Å
b	22.938 ± 0.005 Å
c	9.1934 ± 0.0018 Å
α	90°
β	113.49 ± 0.03°
γ	90°
Cell volume	2025.9 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0496
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109243.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109243.cif
58007	2012-05-23	cif/ Adding structures of 4109243 via cif-deposit CGI script.	4109243.cif