1,4-Bis(8- tert-butyl-6-methyl-4 H-1,3-benzoxazin-3-yl)benzene

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

Article (via DOI): 10.1107/S1600536806022811
Compound Class:organic
Date Recorded:2006-06-08

Contact Author: Castillo, Ivan
e-mail: joseivan@servidor.unam.mx

Data collection parameters
Chemical formula sum C 32H 40N 2O 2
Chemical formula moiety C 32H 40N 2O 2
Crystal system monoclinic
Space group H-M P 21/c
Space group Hall -P 2ybc
Data collection temperature 294.0

Refinement results
R Factor (Obs) 0.0616
R Factor (All) 0.1007
Weighted R Factor (Obs) 0.1424
Weighted R Factor (All) 0.1595

Available Resources

Crystal Components
Moieties

Result files
Raw CML
Complete CML
CIF ( cached / original)

Validation
CheckCIF

Images
Ellipsoid

Show no. of unit cells along axis:

a:


b:


c:


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InChI:

InChI=1/C32H40N2O2/c1- 21- 13- 23- 17- 33(19- 35- 29(23)27(15- 21)31(3,4)5)25- 9- 11- 26(12- 10- 25)34- 18- 24- 14- 22(2)16- 28(32(6,7)8)30(24)36- 20- 34/h9- 16H,17- 20H2,1- 8H3

SMILES:

[H]C=1C([H]) =C(C([H]) =C([H]) C=1N3C([H]) ([H]) OC2=C(C([H]) =C(C([H]) =C2C(C([H]) ([H]) [H]) (C([H]) ([H]) [H]) C([H]) ([H]) [H]) C([H]) ([H]) [H]) C3([H]) ([H]) ) N5C([H]) ([H]) OC4=C(C([H]) =C(C([H]) =C4C(C([H]) ([H]) [H]) (C([H]) ([H]) [H]) C([H]) ([H]) [H]) C([H]) ([H]) [H]) C5([H]) ([H])