rac- trans-(1 R,2 R)-1-Benzyl-2- phenylcyclopropanecarboxylic acid

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section C
Year/Issue: 2008/01-00

Article (via DOI): 10.1107/S0108270107050883
Compound Class:organic
Date Recorded:2007-09-11

Contact Author: Dr. Wojciech M. Wolf
e-mail: wmwolf@p.lodz.pl

Data collection parameters

Chemical formula sum C 17H 16O 2
Chemical formula moiety C 17H 16O 2
Crystal system triclinic
Space group H-M P -1
Space group Hall
Data collection temperature 293.0

Refinement results

R Factor (Obs) 0.043
R Factor (All) 0.0444
Weighted R Factor (Obs) 0.1112
Weighted R Factor (All) 0.1124

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/C17H16O2/c18- 16(19)17(11- 13- 7- 3- 1- 4- 8- 13)12- 15(17)14- 9- 5- 2- 6- 10- 14/h1- 10,15H,11- 12H2,(H,18,19)/t15- ,17+/m1/s1

SMILES:

[H]OC(=O) [C@]3(C([H]) ([H]) C1=C([H]) C([H]) =C([H]) C([H]) =C1([H]) ) (C([H]) ([H]) [C@]3([H]) (C2=C([H]) C([H]) =C([H]) C([H]) =C2([H]) ) )