Crystallography Open Database

Information card for entry 4025847

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Structure parameters

Formula	C18 H19 N
Calculated formula	C18 H19 N
SMILES	N1([C@@H](c2cc3c(cccc3)cc2)C)CC=CC=CC1
Title of publication	Syntheses of the Enantiomers of 1-Deoxynojirimycin and 1-Deoxyaltronojirimycin via Chemo- and Diastereoselective Olefinic Oxidation of Unsaturated Amines
Authors of publication	Sharan K. Bagal; Stephen G. Davies; James A. Lee; Paul M. Roberts; Philip M. Scott; James E. Thomson
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8133 - 8146
a	5.6029 ± 0.0001 Å
b	8.2626 ± 0.0002 Å
c	30.1557 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1396.04 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.0885
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	0.9929
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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