Compound

4-EtOH

Empirical formula

C78H90O9N4

Formula weight

1204.50

Crystal system

monoclinic

Space group

P21/n

a (Å)

12.521(3) Å

b (Å)

21.738(6) Å

c (Å)

25.353(6) Å

α (˚)

90

β (˚)

102.372(4)

γ (˚)

90

Volume (Å3)

6741(3)

Z

4

T (K)

296(2)

Absorption coefficient (mm1)

0.077

Density (calcd) (g/cm3)

1.187

F(000)

2580.0

Reflections collected

41,890

Independent reflections

15,362

R(int)

0.1015

Data/restraints/parameters

15362/3/830

Final R1a, wR2b [I ³ 2σ (I)]

0.1064, 0.2836

R1a, wR2b (all data)

0.2704, 0.3961

GoFc

0.956

Final diff. features (e/Å3)

0.770, −0.399