Crystallography Open Database

Information card for entry 4112667

Preview

Coordinates	4112667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N O2 S
Calculated formula	C20 H23 N O2 S
SMILES	S(=O)(/N=C(/c1cccc2O[C@@H](Cc12)C)C)c1c(cc(cc1C)C)C
Title of publication	Highly Efficient and Enantioselective Cyclization of Aromatic Imines via Directed C-H Bond Activation
Authors of publication	Reema K. Thalji; Jonathan A. Ellman; Robert G. Bergman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	7192 - 7193
a	8.687 ± 0.0007 Å
b	4.9906 ± 0.0004 Å
c	20.473 ± 0.002 Å
α	90°
β	98.857 ± 0.001°
γ	90°
Cell volume	876.99 ± 0.13 Å³
Cell temperature	170.2 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 significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	2.366
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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