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Figure 2. Representative conformations of 1 from a Monte Carlo conformational
search. (a) Lowest-energy structure of C3 symmetry (relative energy, 0 kJ molÀ1). (b)
Distorted C3-symmetric structure (relative energy, +1.6 kJ molÀ1). (c) Distorted C3-
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11. Crystal data for 1: crystallization, C30H30Cl9N3O6, Mr = 847.62, colorless plate,
crystal 0.38 Â 0.08 Â 0.07 mm3, orthorhombic, space group P212121,
a = 9.4417(13), b = 15.756(2), and c = 25.669(4) Å, V = 3818.6(9) Å3, T = 173 K,
Z = 4, Dc = 1.474 g cmÀ3
,
l
= 0.704 mmÀ1
,
k = 0.71073 Å, 8412 reflections
collected, 2476 (Rint = 0.0283) independent reflections, 445 refined
parameters, R1 (I > 2
(I)) = 0.0214, wR2 (all data) = 0.0464. GOF(F2) = 1.066.
r
Acknowledgment
CCDC 733222. Three hydrogen atoms of amide were found from differential
Fourier map and their coordination was refined. The distance between all of
these N–H bonds is 0.86(4) Å.
This work was supported by a Grant-in-Aid for Scientific Re-
search (C) (No. 21550129) from the Ministry of Education, Culture,
Sports, Science, and Technology, Japan.
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Supplementary data
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Supplementary data associated with this article can be found, in
References and notes
17. The CD spectrum of 1 shows negative Cotton effect as well as our previously
reported foldamer.6 See Supplementary data for details.
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