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Structure and Crystallization Behavior of the β Phase of Oleic Acid, страница 6

The γ phase of oleic acid has been typical of the crystal structure models for lipids and related compounds containing cis-unsaturated acyl groups. The features of the γ phase are the unit cell of pseudoorthorhombic system (P21/a), the skew−cis−skew‘ type conformation of CCCC portion, and the O‘// subcell characteristic of cis-monounsaturated fatty acids. The structure of β1 obtained is far different from that of γ in every respect, space group, layer structure, molecular conformation, and subcell.

The β1 phase belongs to a triclinic system of space group P. The asymmetric unit contains two crystallographically different molecules, A and B. In other words, the unit cell contains two types of dimers (Figure 5). The bond lengths, bond angles, and dihedral angles of molecules A and B are summarized in Table 3.

figure

Figure 5 Two crystallographically different molecules of the β1 phase in an asymmetric unit.

Table 3: Selected Bond Lengths (Å), Bond Angles (deg), and Torsion Angles (deg)

selected bond lengths

selected bond angles

selected torsion angles

AO1−AC1

1.302(0.003)

AO1−AC1−AO2

122.23(0.27)

9.08(0.47)

AO2−AC1−AC2−AC3

AO2−AC1

1.214(0.003)

AO2−AC1−AC2

123.73(0.27)

−171.03(0.28)

AO1−AC1−AC2−AC3

AC1−AC2

1.486(0.004)

AO1−AC1−AC2

114.04(0.27)

173.85(0.28)

AC1−AC2−AC3−AC4

AC2−AC3

1.503(0.004)

AC1−AC2−AC3

115.62(0.26)

179.72(0.29)

AC2−AC3−AC4−AC5

AC3−AC4

1.514(0.004)

AC2−AC3−AC4

112.38(0.25)

177.84(0.27)

AC3−AC4−AC5−AC6

AC5−AC6

1.510(0.004)

AC3−AC4−AC5

114.88(0.25)

178.21(0.30)

AC4−AC5−AC6−AC7

AC6−AC7

1.512(0.004)

AC4−AC5−AC6

113.37(0.24)

180.00(0.28)

AC5−AC6−AC7−AC8

AC7−AC8

1.508(0.004)

AC5−AC6−AC7

114.75(0.25)

175.14(0.29)

AC6−AC7−AC8−AC9

AC8−AC9

1.496(0.004)

AC6−AC7−AC8

113.55(0.25)

173.88(0.32)

AC7−AC8−AC9−AC10

AC9−AC10

1.303(0.004)

AC7−AC8−AC9

115.68(0.26)

−0.69(0.53)

AC8−AC9−AC10−AC11

AC10−AC11

1.496(0.004)

AC8−AC9−AC10

124.58(0.28)

172.96(0.31)

AC9−AC10−AC11−AC12

AC11−AC12

1.504(0.004)

AC9−AC10−AC11

125.35(0.27)

175.38(0.28)

AC10−AC11−AC12−AC13

AC12−AC13

1.519(0.004)

AC10−AC11−AC12

115.54(0.25)

−179.76(0.26)

AC11−AC12−AC13−AC14

AC13−AC14

1.509(0.004)

AC11−AC12−AC13

113.36(0.25)

178.90(0.28)

AC12−AC13−AC14−AC15

AC14−AC15

1.522(0.004)

AC12−AC13−AC14

114.53(0.25)

178.91(0.26)

AC13−AC14−AC15−AC16

AC15−AC16

1.515(0.004)

AC13−AC14−AC15

113.83(0.24)

−179.71(0.29)

AC14−AC15−AC16−AC17

AC16−AC17

1.514(0.004)

AC14−AC15−AC16

114.59(0.25)

177.94(0.29)

AC15−AC16−AC17−AC18

AC17−AC18

1.512(0.005)

AC15−AC16−AC17

113.42(0.27)

4.62(0.46)

BO2−BC1−BC2−BC3

BO1−BC1

1.312(0.003)

AC16−AC17−AC18

114.26(0.34)

−172.89(0.26)

BO1−BC1−BC2−BC3

BO2−BC1

1.207(0.003)

BO1−BC1−BO2

122.79(0.27)

177.82(0.26)

BC1−BC2−BC3−BC4

BC1−BC2

1.484(0.004)

BO2−BC1−BC2

123.98(0.27)

−178.57(0.27)

BC2−BC3−BC4−BC5

BC2−BC3

1.515(0.004)

BO1−BC1−BC2

113.18(0.28)

177.86(0.26)

BC3−BC4−BC5−BC6

BC3−BC4

1.512(0.004)

BC1−BC2−BC3

114.93(0.26)

177.42(0.28)

BC4−BC5−BC6−BC7

BC5−BC6

1.511(0.004)

BC2−BC3−BC4

112.59(0.25)

179.54(0.26)

BC5−BC6−BC7−BC8

BC6−BC7

1.510(0.004)

BC3−BC4−BC5

114.35(0.25)

174.39(0.28)

BC6−BC7−BC8−BC9

BC7−BC8

1.505(0.004)

BC4−BC5−BC6

113.54(0.24)

174.93(0.30)

BC7−BC8−BC9−BC10

BC8−BC9

1.500(0.004)

BC5−BC6−BC7

114.62(0.25)

−0.62(0.51)

BC8−BC9−BC10−BC11

BC9−BC10

1.301(0.004)

BC6−BC7−BC8

113.50(0.25)

174.91(0.31)

BC9−BC10−BC11−BC12

BC10−BC11

1.498(0.004)

BC7−BC8−BC9

115.69(0.25)

175.54(0.28)

BC10−BC11−BC12−BC13

BC11−BC12

1.500(0.004)

BC8−BC9−BC10

124.79(0.27)

179.51(0.27)

BC11−BC12−BC13−BC14

BC12−BC13

1.518(0.004)

BC9−BC10−BC11

124.79(0.27)

176.81(0.29)

BC12−BC13−BC14−BC15

BC13−BC14

1.512(0.004)

BC10−BC11−BC12

115.89(0.26)

178.47(0.27)

BC13−BC14−BC15−BC16

BC14−BC15

1.515(0.004)

BC11−BC12−BC13

113.57(0.25)

−179.60(0.30)

BC14−BC15−BC16−BC17

BC15−BC16

1.519(0.004)

BC12−BC13−BC14

114.64(0.24)

178.53(0.31)

BC15−BC16−BC17−BC18

BC16−BC17

1.517(0.004)

BC13−BC14−BC15

113.36(0.24)

BC17−BC18

1.502(0.005)

BC14−BC15−BC16

114.30(0.25)
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