(+)-N-[(R)-1-(2-Hydroxy-5-methylphenyl)propyl]-N- [(R)-2-methyl-1-phenylpropyl]ammonium chloride

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2006/07-00

Article (via DOI): 10.1107/S1600536806020848
Compound Class:organic
Date Recorded:2006-05-07

Contact Author: Xiao-Feng Yang
e-mail: jn_yangxiaofeng@hotmail.com

Data collection parameters

Chemical formula sumC20H28ClNO
Chemical formula moiety(C20H28NO1+)(Cl-1)
Crystal systemOrthorhombic
Space group H-MP 21 21 21
Space group Hall
Data collection temperature298.0

Refinement results

R Factor (Obs)0.0392
R Factor (All)0.0635
Weighted R Factor (Obs)0.0858
Weighted R Factor (All)0.1016

Available Resources

Crystal Components

Moieties

Result files

Raw CML
Complete CML
CIF (cached / original)

Validation

CheckCIF

Images

Ellipsoid

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InChI:

InChI=1/C20H27NO.ClH/c1-5-18(17-13-15(4)11-12-19(17)22)21-20(14(2)3)16-9-7-6-8-10-16;/h6-14,18,20-22H,5H2,1-4H3;1H/t18-,20-;/m1./s1

SMILES:

[Cl-].[H]OC=1C([H])=C([H])C(=C([H])C=1C([H])(C([H])([H])C([H])([H])[H])[N+]([H])([H])C([H])(C=2C([H])=C([H])C([H])=C([H])C=2([H]))C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]