Crystallography Open Database

Information card for entry 4123523

Preview

Coordinates	4123523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2 O6 S
Calculated formula	C22 H24 N2 O6 S
SMILES	S(=O)(=O)(N1CC(=C[C@@H]1CC(C)C)C(=O)OCc1ccccc1)c1ccc(N(=O)=O)cc1
Title of publication	Use of a New Spirophosphine To Achieve Catalytic Enantioselective [4 + 1] Annulations of Amines with Allenes To Generate Dihydropyrroles
Authors of publication	Kramer, Søren; Fu, Gregory C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150317085953008
a	7.7594 ± 0.0004 Å
b	8.0085 ± 0.0004 Å
c	8.9723 ± 0.0004 Å
α	104.122 ± 0.003°
β	93.894 ± 0.003°
γ	90.639 ± 0.003°
Cell volume	539.23 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	0.926
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
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123523.cif
133998	2015-03-18	cif/ Adding structures of 4123521, 4123522, 4123523, 4123524 via cif-deposit CGI script.	4123523.cif