18srv020

Table 1 Crystal data and structure refinement for 18srv020.
Identification code	18srv020
Empirical formula	C₁₂H₁₂B₂O₅
Formula weight	257.84
Temperature/K	120.0
Crystal system	orthorhombic
Space group	Pbca
a/Å	12.4294(6)
b/Å	12.3804(6)
c/Å	15.3932(7)
α/°	90
β/°	90
γ/°	90
Volume/Å³	2368.72(19)
Z	8
ρ_calcg/cm³	1.446
μ/mm^‑1	0.108
F(000)	1072.0
Crystal size/mm³	0.12 × 0.11 × 0.05
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	5.346 to 57.996
Index ranges	-16 ≤ h ≤ 16, -16 ≤ k ≤ 16, -21 ≤ l ≤ 21
Reflections collected	46156
Independent reflections	3142 [R_int = 0.0562, R_sigma = 0.0263]
Data/restraints/parameters	3142/0/220
Goodness-of-fit on F²	1.034
Final R indexes [I>=2σ (I)]	R₁ = 0.0419, wR₂ = 0.1011
Final R indexes [all data]	R₁ = 0.0648, wR₂ = 0.1122
Largest diff. peak/hole / e Å^-3	0.39/-0.23

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for 18srv020. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.
Atom	x	y	z	U(eq)
O1	10237.8(8)	6127.1(7)	6982.0(5)	20.1(2)
O2	9590.7(9)	4616.2(8)	7680.4(6)	26.4(3)
O3	11084.2(8)	7633.4(8)	6418.0(6)	20.6(2)
O4	8130.7(8)	3477.2(8)	6750.6(6)	23.0(2)
O5	10524.5(8)	8130.9(7)	4783.1(6)	22.4(2)
C1	8891.3(10)	5017(1)	6122.6(7)	15.3(3)
C2	8187.5(10)	4152.1(11)	6047.7(8)	17.6(3)
C3	7586.3(11)	3955.5(12)	5284.8(8)	21.1(3)
C4	7695.1(10)	4646.4(12)	4595.5(8)	20.9(3)
C5	8387.4(10)	5546.5(11)	4629.8(8)	17.3(3)
C6	8510.4(11)	6263.1(12)	3921.8(8)	20.4(3)
C7	9197.3(11)	7120.8(11)	3955.7(8)	20.0(3)
C8	9806.9(10)	7294.8(10)	4721.0(8)	17.0(3)
C9	9725.2(10)	6625.8(10)	5439.2(8)	15.1(3)
C10	9001.3(10)	5730.3(10)	5398.8(7)	14.3(3)
C11	7336.7(14)	2648.1(13)	6766.1(10)	29.3(3)
C12	10497.7(15)	8961.7(13)	4131.9(10)	29.2(3)
B1	9581.1(12)	5227.6(12)	6954.2(9)	18.1(3)
B2	10382.6(12)	6812.8(12)	6291.1(9)	15.7(3)

Table 2 Fractional Atomic Coordinates (×10⁴) and Equivalent Isotropic Displacement Parameters (Å²×10³) for 18srv020. U_eq is defined as 1/3 of of the trace of the orthogonalised U_IJ tensor.

Atom

U(eq)

10237.8(8)

6127.1(7)

6982.0(5)

20.1(2)

9590.7(9)

4616.2(8)

7680.4(6)

26.4(3)

11084.2(8)

7633.4(8)

6418.0(6)

20.6(2)

8130.7(8)

3477.2(8)

6750.6(6)

23.0(2)

10524.5(8)

8130.9(7)

4783.1(6)

22.4(2)

8891.3(10)

5017(1)

6122.6(7)

15.3(3)

8187.5(10)

4152.1(11)

6047.7(8)

17.6(3)

7586.3(11)

3955.5(12)

5284.8(8)

21.1(3)

7695.1(10)

4646.4(12)

4595.5(8)

20.9(3)

8387.4(10)

5546.5(11)

4629.8(8)

17.3(3)

8510.4(11)

6263.1(12)

3921.8(8)

20.4(3)

9197.3(11)

7120.8(11)

3955.7(8)

20.0(3)

9806.9(10)

7294.8(10)

4721.0(8)

17.0(3)

9725.2(10)

6625.8(10)

5439.2(8)

15.1(3)

C10

9001.3(10)

5730.3(10)

5398.8(7)

14.3(3)

C11

7336.7(14)

2648.1(13)

6766.1(10)

29.3(3)

C12

10497.7(15)

8961.7(13)

4131.9(10)

29.2(3)

9581.1(12)

5227.6(12)

6954.2(9)

18.1(3)

10382.6(12)

6812.8(12)

6291.1(9)

15.7(3)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for 18srv020. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].
Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
O1	27.9(5)	20.5(5)	11.9(4)	-0.2(3)	-5.7(4)	-6.8(4)
O2	41.2(6)	22.7(5)	15.2(5)	1.3(4)	-6.8(4)	-13.5(5)
O3	28.3(5)	19.8(5)	13.7(4)	0.3(4)	-3.7(4)	-5.8(4)
O4	25.5(5)	24.6(5)	18.9(5)	1.4(4)	-3.4(4)	-10.7(4)
O5	30.7(5)	21.3(5)	15.2(4)	4.9(4)	-5.5(4)	-4.8(4)
C1	14.9(6)	18.5(6)	12.5(5)	-4.2(5)	0.1(4)	2.1(5)
C2	16.3(6)	20.7(7)	15.7(6)	-3.3(5)	1.3(5)	0.2(5)
C3	16.0(6)	26.0(7)	21.3(6)	-6.8(5)	-2.1(5)	-2.9(6)
C4	14.8(6)	30.6(7)	17.4(6)	-5.7(5)	-4.4(5)	1.1(5)
C5	13.5(6)	23.7(7)	14.7(6)	-4.0(5)	-2.1(5)	4.1(5)
C6	18.0(6)	29.2(8)	14.0(6)	-3.5(5)	-4.8(5)	6.4(6)
C7	22.5(7)	23.7(7)	13.9(6)	1.3(5)	-2.7(5)	5.9(5)
C8	17.5(6)	18.3(6)	15.0(6)	-2.6(5)	-0.7(5)	3.5(5)
C9	15.2(6)	17.7(6)	12.3(5)	-3.3(5)	-0.9(4)	4.0(5)
C10	12.5(6)	18.1(6)	12.4(5)	-4.2(4)	-0.1(4)	4.5(5)
C11	31.1(8)	31.9(8)	24.9(7)	-1.5(7)	-1.1(6)	-16.0(7)
C12	42.5(9)	26.3(8)	18.8(7)	8.5(6)	-5.8(6)	-7.0(7)
B1	22.2(7)	19.0(7)	13.1(6)	-3.0(5)	-0.9(5)	-1.3(6)
B2	18.5(7)	16.0(7)	12.6(6)	-2.5(5)	-1.8(5)	0.9(6)

Table 3 Anisotropic Displacement Parameters (Å²×10³) for 18srv020. The Anisotropic displacement factor exponent takes the form: -2π²[h²a*²U₁₁+2hka*b*U₁₂+…].

Atom

U₁₁

U₂₂

U₃₃

U₂₃

U₁₃

U₁₂

27.9(5)

20.5(5)

11.9(4)

-0.2(3)

-5.7(4)

-6.8(4)

41.2(6)

22.7(5)

15.2(5)

1.3(4)

-6.8(4)

-13.5(5)

28.3(5)

19.8(5)

13.7(4)

0.3(4)

-3.7(4)

-5.8(4)

25.5(5)

24.6(5)

18.9(5)

1.4(4)

-3.4(4)

-10.7(4)

30.7(5)

21.3(5)

15.2(4)

4.9(4)

-5.5(4)

-4.8(4)

14.9(6)

18.5(6)

12.5(5)

-4.2(5)

0.1(4)

2.1(5)

16.3(6)

20.7(7)

15.7(6)

-3.3(5)

1.3(5)

0.2(5)

16.0(6)

26.0(7)

21.3(6)

-6.8(5)

-2.1(5)

-2.9(6)

14.8(6)

30.6(7)

17.4(6)

-5.7(5)

-4.4(5)

1.1(5)

13.5(6)

23.7(7)

14.7(6)

-4.0(5)

-2.1(5)

4.1(5)

18.0(6)

29.2(8)

14.0(6)

-3.5(5)

-4.8(5)

6.4(6)

22.5(7)

23.7(7)

13.9(6)

1.3(5)

-2.7(5)

5.9(5)

17.5(6)

18.3(6)

15.0(6)

-2.6(5)

-0.7(5)

3.5(5)

15.2(6)

17.7(6)

12.3(5)

-3.3(5)

-0.9(4)

4.0(5)

C10

12.5(6)

18.1(6)

12.4(5)

-4.2(4)

-0.1(4)

4.5(5)

C11

31.1(8)

31.9(8)

24.9(7)

-1.5(7)

-1.1(6)

-16.0(7)

C12

42.5(9)

26.3(8)

18.8(7)

8.5(6)

-5.8(6)

-7.0(7)

22.2(7)

19.0(7)

13.1(6)

-3.0(5)

-0.9(5)

-1.3(6)

18.5(7)

16.0(7)

12.6(6)

-2.5(5)

-1.8(5)

0.9(6)

Table 4 Bond Lengths for 18srv020.
Atom	Atom	Length/Å	Atom	Atom	Length/Å
O1	B1	1.3814(17)	C2	C3	1.4131(17)
O1	B2	1.3727(17)	C3	C4	1.369(2)
O2	B1	1.3502(17)	C4	C5	1.4090(19)
O3	B2	1.3531(17)	C5	C6	1.4135(19)
O4	C2	1.3689(16)	C5	C10	1.4266(16)
O4	C11	1.4242(17)	C6	C7	1.364(2)
O5	C8	1.3697(16)	C7	C8	1.4171(17)
O5	C12	1.4367(16)	C8	C9	1.3851(17)
C1	C2	1.3875(18)	C9	C10	1.4292(17)
C1	C10	1.4283(17)	C9	B2	1.5623(18)
C1	B1	1.5625(18)

Table 4 Bond Lengths for 18srv020.

Atom

Length/Å

Atom

Length/Å

1.3814(17)

1.4131(17)

1.3727(17)

1.369(2)

1.3502(17)

1.4090(19)

1.3531(17)

1.4135(19)

1.3689(16)

C10

1.4266(16)

C11

1.4242(17)

1.364(2)

1.3697(16)

1.4171(17)

C12

1.4367(16)

1.3851(17)

1.3875(18)

C10

1.4292(17)

C10

1.4283(17)

1.5623(18)

1.5625(18)

Table 5 Bond Angles for 18srv020.
Atom	Atom	Atom	Angle/˚	Atom	Atom	Atom	Angle/˚
B2	O1	B1	123.50(10)	O5	C8	C7	121.41(11)
C2	O4	C11	119.27(11)	O5	C8	C9	116.35(11)
C8	O5	C12	118.50(11)	C9	C8	C7	122.23(12)
C2	C1	C10	118.21(11)	C8	C9	C10	118.38(11)
C2	C1	B1	122.88(11)	C8	C9	B2	122.89(11)
C10	C1	B1	118.90(11)	C10	C9	B2	118.74(11)
O4	C2	C1	115.97(11)	C1	C10	C9	120.39(11)
O4	C2	C3	121.64(12)	C5	C10	C1	119.83(11)
C1	C2	C3	122.37(12)	C5	C10	C9	119.78(11)
C4	C3	C2	118.95(13)	O1	B1	C1	118.96(11)
C3	C4	C5	121.69(12)	O2	B1	O1	114.90(11)
C4	C5	C6	122.25(11)	O2	B1	C1	126.13(12)
C4	C5	C10	118.94(12)	O1	B2	C9	119.35(11)
C6	C5	C10	118.80(12)	O3	B2	O1	115.91(11)
C7	C6	C5	121.80(12)	O3	B2	C9	124.72(12)
C6	C7	C8	119.01(12)

Table 5 Bond Angles for 18srv020.

Atom

Angle/˚

Atom

Angle/˚

123.50(10)

121.41(11)

C11

119.27(11)

116.35(11)

C12

118.50(11)

122.23(12)

C10

118.21(11)

C10

118.38(11)

122.88(11)

122.89(11)

C10

118.90(11)

C10

118.74(11)

115.97(11)

C10

120.39(11)

121.64(12)

C10

119.83(11)

122.37(12)

C10

119.78(11)

118.95(13)

118.96(11)

121.69(12)

114.90(11)

122.25(11)

126.13(12)

C10

118.94(12)

119.35(11)

C10

118.80(12)

115.91(11)

121.80(12)

124.72(12)

119.01(12)

Table 6 Hydrogen Bonds for 18srv020.
D	H	A	d(D-H)/Å	d(H-A)/Å	d(D-A)/Å	D-H-A/°
O2	H2	O4	0.85(2)	2.06(2)	2.7074(14)	132.9(17)
O3	H3	O5	0.85(2)	1.97(2)	2.6826(13)	141.0(18)

Table 6 Hydrogen Bonds for 18srv020.

d(D-H)/Å

d(H-A)/Å

d(D-A)/Å

D-H-A/°

0.85(2)

2.06(2)

2.7074(14)

132.9(17)

0.85(2)

1.97(2)

2.6826(13)

141.0(18)

Table 7 Torsion Angles for 18srv020.
A	B	C	D	Angle/˚	A	B	C	D	Angle/˚
C1	C2	O4	C11	172.58(12)	C10	C1	B1	O1	3.15(18)
C2	C1	B1	O1	-178.12(12)	C10	C1	B1	O2	-178.23(13)
C2	C1	B1	O2	0.5(2)	C10	C9	B2	O1	-1.03(18)
C3	C2	O4	C11	-9.22(19)	C10	C9	B2	O3	-179.26(12)
C7	C8	O5	C12	12.50(18)	B1	O1	B2	O3	-177.66(12)
C8	C9	B2	O1	178.51(12)	B1	O1	B2	C9	3.96(19)
C8	C9	B2	O3	0.3(2)	B2	O1	B1	O2	176.24(12)
C9	C8	O5	C12	-168.45(12)	B2	O1	B1	C1	-4.98(19)

Table 7 Torsion Angles for 18srv020.

Angle/˚

C11

172.58(12)

C10

3.15(18)

-178.12(12)

C10

-178.23(13)

0.5(2)

C10

-1.03(18)

C11

-9.22(19)

C10

-179.26(12)

C12

12.50(18)

-177.66(12)

178.51(12)

3.96(19)

0.3(2)

176.24(12)

C12

-168.45(12)

-4.98(19)

Table 8 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for 18srv020.
Atom	x	y	z	U(eq)
H2	9202(16)	4051(16)	7657(13)	45(6)
H3	11143(16)	8005(16)	5954(13)	49(6)
H3A	7121(14)	3345(13)	5240(11)	33(5)
H4	7283(14)	4531(13)	4062(11)	32(5)
H6	8097(13)	6122(12)	3391(10)	24(4)
H7	9294(13)	7593(13)	3481(11)	27(4)
H11A	7450(14)	2135(13)	6281(11)	31(4)
H11B	6617(15)	2960(14)	6728(11)	36(5)
H11C	7457(14)	2266(14)	7314(12)	38(5)
H12A	10686(14)	8667(14)	3571(12)	34(4)
H12B	11014(15)	9500(14)	4332(12)	38(5)
H12C	9751(16)	9305(14)	4104(12)	42(5)

Table 8 Hydrogen Atom Coordinates (Å×10⁴) and Isotropic Displacement Parameters (Å²×10³) for 18srv020.

Atom

U(eq)

9202(16)

4051(16)

7657(13)

45(6)

11143(16)

8005(16)

5954(13)

49(6)

H3A

7121(14)

3345(13)

5240(11)

33(5)

7283(14)

4531(13)

4062(11)

32(5)

8097(13)

6122(12)

3391(10)

24(4)

9294(13)

7593(13)

3481(11)

27(4)

H11A

7450(14)

2135(13)

6281(11)

31(4)

H11B

6617(15)

2960(14)

6728(11)

36(5)

H11C

7457(14)

2266(14)

7314(12)

38(5)

H12A

10686(14)

8667(14)

3571(12)

34(4)

H12B

11014(15)

9500(14)

4332(12)

38(5)

H12C

9751(16)

9305(14)

4104(12)

42(5)

Experimental

Single crystals of C₁₂H₁₂B₂O₅ [18srv020] were []. A suitable crystal was selected and [] on a 'Bruker APEX-II CCD' diffractometer. The crystal was kept at 120.0 K during data collection. Using Olex2 [1], the structure was solved with the XS [2] structure solution program using Direct Methods and refined with the ShelXL [3] refinement package using Least Squares minimisation.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [18srv020]

Crystal Data for C₁₂H₁₂B₂O₅ (M =257.84 g/mol): orthorhombic, space group Pbca (no. 61), a = 12.4294(6) Å, b = 12.3804(6) Å, c = 15.3932(7) Å, V = 2368.72(19) Å³, Z = 8, T = 120.0 K, μ(MoKα) = 0.108 mm^-1, Dcalc = 1.446 g/cm³, 46156 reflections measured (5.346° ≤ 2Θ ≤ 57.996°), 3142 unique (R_int = 0.0562, R_sigma = 0.0263) which were used in all calculations. The final R₁ was 0.0419 (I > 2σ(I)) and wR₂ was 0.1122 (all data).

Refinement model description

Number of restraints - 0, number of constraints - unknown.

Details:

N/A

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