1,3:4,6-Di&singlebond;O-benzylidene-2,5-dideoxy-2,5-imino-N-cinnamyl-L- iditol

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/S1600536806024494
Compound Class:organic
Date Recorded:2006-06-12

Contact Author: Pro. Chu-Yi Yu
e-mail: yucy@iccas.ac.cn

Data collection parameters

Chemical formula sumC29H27NO5
Chemical formula moietyC29H27NO5
Crystal systemmonoclinic
Space group H-MP 21
Space group Hall
Data collection temperature113.0

Refinement results

R Factor (Obs)0.0398
R Factor (All)0.0503
Weighted R Factor (Obs)0.0886
Weighted R Factor (All)0.0939

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/C29H27NO5/c31-25(17-16-20-10-4-1-5-11-20)30-23-18-32-28(21-12-6-2-7-13-21)34-26(23)27-24(30)19-33-29(35-27)22-14-8-3-9-15-22/h1-17,23-24,26-29H,18-19H2/b17-16+/t23-,24-,26+,27+,28+,29+/m0/s1

SMILES:

[H]C1=C([H])C([H])=C(C([H])=C1([H]))C([H])=C([H])C(=O)N2[C@]5(C([H])([H])O[C@]([H])(O[C@]5([C@]3([H])(O[C@]([H])(C4=C([H])C([H])=C([H])C([H])=C4([H]))OC([H])([H])[C@]23([H])))([H]))C6=C([H])C([H])=C([H])C([H])=C6([H]))([H])