Crystallography Open Database

Information card for entry 4119827

4119826 << 4119827 >> 4119828

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Coordinates	4119827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Br N O4 S
Calculated formula	C16 H22 Br N O4 S
SMILES	Br[C@@H]([C@@]1(N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC1)C)CC(C)C
Title of publication	Enantioselective Bromoaminocyclization of Allyl N-Tosylcarbamates Catalyzed by a Chiral Phosphine-Sc(OTf)3 Complex
Authors of publication	Deshun Huang; Xiaoqin Liu; Lijun Li; Yudong Cai; Weigang Liu; Yian Shi
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8101 - 8104
a	13.678 ± 0.003 Å
b	20.782 ± 0.006 Å
c	6.334 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1800 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.177
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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