Crystallography Open Database

Information card for entry 4108770

Preview

Coordinates	4108770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N O6 S
Calculated formula	C23 H27 N O6 S
SMILES	C1(=O)[C@](c2ccccc2N1S(=O)(=O)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C)(C(=O)OC)CC=C
Title of publication	Catalytic Enantioselective Meerwein-Eschenmoser Claisen Rearrangement: Asymmetric Synthesis of Allyl Oxindoles
Authors of publication	Elizabeth C. Linton; Marisa C. Kozlowski
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16162 - 16163
a	8.7058 ± 0.001 Å
b	13.9305 ± 0.0016 Å
c	9.1612 ± 0.001 Å
α	90°
β	94.954 ± 0.003°
γ	90°
Cell volume	1106.9 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0495
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178833 (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 4/10/87.	4108770.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108770.cif
57140	2012-05-17	cif/ Adding structures of 4108770 via cif-deposit CGI script.	4108770.cif