1,3-Dimethyl 5-(4,4,5,5-tetra­methyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxyl­ate

Yi, L.; Liu, Z.

doi:10.1107/S1600536811054559

organic compounds

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ISSN: 2056-9890

Volume 68| Part 2| February 2012| Page o275

doi:10.1107/S1600536811054559

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1,3-Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate

Long-tao Yi ^a ^* and Zhi-qiang Liu ^b

^aDepartment of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310007, People's Republic of China, and ^bState Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China
^*Correspondence e-mail: cyinyc@163.com

(Received 25 November 2011; accepted 19 December 2011; online 7 January 2012)

The title compound, C₁₆H₂₁BO₆, has has approximate C₂ symmetry, but no crystallographically imposed molecular symmetry. In the crystal, molecules are packed into parallel columns along the a axis. Short intermolecular C—H⋯O contacts stabilize the crystal packing.

Related literature

For the synthesis of organoboronic esters, see: Kikuchi et al. (2008 ). For the synthesis of the title compound, see: Coventry et al. (2005 ).

Experimental

Crystal data

C₁₆H₂₁BO₆
M_r = 320.14
Orthorhombic, P b c a
a = 7.2163 (2) Å
b = 20.9627 (4) Å
c = 22.4624 (4) Å
V = 3397.96 (13) Å³
Z = 8
Mo Kα radiation
μ = 0.09 mm⁻¹
T = 296 K
1.00 × 0.40 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2005 ) T_min = 0.766, T_max = 0.982
22413 measured reflections
3864 independent reflections
2177 reflections with I > 2σ(I)
R_int = 0.043

Refinement

R[F² > 2σ(F²)] = 0.046
wR(F²) = 0.142
S = 1.01
3864 reflections
215 parameters
H-atom parameters constrained
Δρ_max = 0.18 e Å⁻³
Δρ_min = −0.14 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C16—H16C⋯O4ⁱ	0.96	2.53	3.381 (3)	148
Symmetry code: (i) $[-x+{\script{3\over 2}}, -y, z+{\script{1\over 2}}]$ .

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811054559/bt5730sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811054559/bt5730Isup4.hkl

Supporting information file. DOI: 10.1107/S1600536811054559/bt5730Isup3.cml

checkCIF report

Comment top

Arylboronic acids and arylborates are the key reagents in Suzuki-Miyaura coupling reaction. Transition metal-catalyzed C—H borylation of arenes is a direct, economical and environmentally kind method to synthesize organoboronic esters and is widely studied (Kikuchi et al., 2008). Recently, we have synthesized the title compound by direct Ir-catalyzed borylation and determined its X-ray structure.

The two meta-position methoxycarbonyl are almost co-planar with the benzene ring. The C—B bond is 1.556 (2) Å. Because the borolane ring adopts a somewhat twist conformation and C2, C9 atoms displace to opposite sides of the BO₂ plane, the title molecule has no crystallographic symmetry.

The molecules pack into columns along the a- axis uniformly and exhibit paralled patterns. Besides, there are some short intermolecular O···H (for example, O3···H8a, O4···H16c distances are 2.636 Å, 2.530 Å, respectively). We believe that these short intermolecular contacts are helpful for stabilization of the molecular packing in crystals.

Related literature top

For the synthesis of organoboronic esters, see: Kikuchi et al. (2008). For the synthesis of the title compound, see: Coventry et al. (2005).

Experimental top

The title compound was synthesized via Ir-catalyzed borylation (Coventry et al., 2005) of diethyl isophthalate. Catalyst precursor [Ir(COD)]Cl]₂ (60 mg) and ligand dtbpy (4,4'-di-tert-bultyl-2,2'-dipyridyl) (120 mg) with a small amount of B₂pin₂ (pin=O₂C₂Me₄) ((160 mg) were loaded in a Schlenk tube and dissolved in 2 ml THF under argon. The mixture was stirred vigorously till the bluish violet solution turned to amaranthine. Then diethyl isophthalate (1.94 g, 10.0 mmol) and B₂pin₂ (2.54 g, 10.0 mmol) in 15 ml THF was added into this tube. The mixture was heated in oil bath at 80°C for 24 h. After cooling to room temperature, the mixture then went through a short silica pad to remove the residual Ir catalyst and the final compound was purified by column chromatography using dichloromethane, giving 2.56 g (80% yield) white crystalline product. Crystals were grown by slow evaporation of a hexane solution.

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

	Fig. 1. Molecular structure of the title compound. Displacement elliposoid is drawn at 50% probability level.
	Fig. 2. The packing pattern of the title molecules in crystal viewed down the a- axis. O···H and B···H intermolecular short contacts are also showed.

1,3-Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate top

Crystal data top

C₁₆H₂₁BO₆	F(000) = 1360
M_r = 320.14	D_x = 1.252 Mg m⁻³
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 3703 reflections
a = 7.2163 (2) Å	θ = 2.7–20.6°
b = 20.9627 (4) Å	µ = 0.09 mm⁻¹
c = 22.4624 (4) Å	T = 296 K
V = 3397.96 (13) Å³	Pod, colourless
Z = 8	1.00 × 0.40 × 0.20 mm

Data collection top

Bruker APEXII CCD diffractometer	3864 independent reflections
Radiation source: fine-focus sealed tube	2177 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.043
ϕ and ω scans	θ_max = 27.5°, θ_min = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2005)	h = −9→9
T_min = 0.766, T_max = 0.982	k = −27→26
22413 measured reflections	l = −27→29

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.046	H-atom parameters constrained
wR(F²) = 0.142	w = 1/[σ²(F_o²) + (0.0653P)² + 0.3179P] where P = (F_o² + 2F_c²)/3
S = 1.01	(Δ/σ)_max < 0.001
3864 reflections	Δρ_max = 0.18 e Å⁻³
215 parameters	Δρ_min = −0.14 e Å⁻³
0 restraints	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0031 (5)

Crystal data top

C₁₆H₂₁BO₆	V = 3397.96 (13) Å³
M_r = 320.14	Z = 8
Orthorhombic, Pbca	Mo Kα radiation
a = 7.2163 (2) Å	µ = 0.09 mm⁻¹
b = 20.9627 (4) Å	T = 296 K
c = 22.4624 (4) Å	1.00 × 0.40 × 0.20 mm

Data collection top

Bruker APEXII CCD diffractometer	3864 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2005)	2177 reflections with I > 2σ(I)
T_min = 0.766, T_max = 0.982	R_int = 0.043
22413 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.046	0 restraints
wR(F²) = 0.142	H-atom parameters constrained
S = 1.01	Δρ_max = 0.18 e Å⁻³
3864 reflections	Δρ_min = −0.14 e Å⁻³
215 parameters

Special details top

Experimental. SADABS (Bruker, 2005) was used for absorption correction. R(int) was 0.0776 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.9190. The λ/2 correction factor is Not present.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
O1	0.67152 (17)	0.13558 (5)	0.42187 (5)	0.0525 (4)
O2	0.6570 (2)	0.16197 (6)	0.20099 (6)	0.0739 (5)
O3	0.74902 (17)	0.03889 (5)	0.46030 (5)	0.0484 (3)
O4	0.6855 (2)	0.08265 (7)	0.13639 (6)	0.0817 (5)
O5	0.8187 (2)	−0.14641 (6)	0.32004 (7)	0.0785 (5)
O6	0.8121 (3)	−0.13786 (7)	0.22123 (7)	0.0903 (6)
C1	0.4427 (3)	0.13373 (9)	0.49842 (10)	0.0679 (6)
H1A	0.3750	0.1642	0.4751	0.102*
H1B	0.4192	0.1411	0.5399	0.102*
H1C	0.4037	0.0914	0.4880	0.102*
C2	0.6479 (2)	0.14086 (7)	0.48620 (8)	0.0439 (4)
C3	0.7180 (2)	0.04498 (8)	0.34685 (7)	0.0452 (4)
C4	0.6938 (2)	0.08372 (9)	0.29731 (8)	0.0474 (4)
H4	0.6698	0.1269	0.3028	0.057*
C5	0.7043 (2)	0.05958 (8)	0.23990 (8)	0.0462 (4)
C6	0.6823 (3)	0.10082 (9)	0.18671 (9)	0.0546 (5)
C7	0.6358 (4)	0.20504 (11)	0.15139 (9)	0.0952 (9)
H7A	0.7436	0.2027	0.1264	0.143*
H7B	0.6216	0.2478	0.1659	0.143*
H7C	0.5282	0.1933	0.1288	0.143*
C8	0.9702 (3)	0.10025 (10)	0.51525 (9)	0.0702 (6)
H8A	1.0391	0.0619	0.5225	0.105*
H8B	0.9880	0.1293	0.5478	0.105*
H8C	1.0128	0.1197	0.4790	0.105*
C9	0.7647 (3)	0.08423 (8)	0.50955 (7)	0.0461 (4)
C10	0.7157 (3)	0.20608 (8)	0.50516 (9)	0.0651 (6)
H10A	0.8413	0.2118	0.4922	0.098*
H10B	0.7102	0.2094	0.5477	0.098*
H10C	0.6386	0.2383	0.4876	0.098*
C11	0.7376 (3)	−0.00497 (9)	0.23160 (8)	0.0515 (5)
H11	0.7437	−0.0216	0.1933	0.062*
C12	0.7619 (2)	−0.04497 (8)	0.28033 (8)	0.0481 (5)
C13	0.7995 (3)	−0.11372 (10)	0.26942 (10)	0.0621 (6)
C14	0.8615 (5)	−0.21352 (10)	0.31398 (12)	0.1040 (9)
H14A	0.7605	−0.2348	0.2945	0.156*
H14B	0.8803	−0.2318	0.3527	0.156*
H14C	0.9721	−0.2184	0.2907	0.156*
C15	0.7531 (2)	−0.01959 (8)	0.33725 (8)	0.0488 (5)
H15	0.7709	−0.0463	0.3698	0.059*
C16	0.6931 (4)	0.05342 (10)	0.56561 (9)	0.0764 (7)
H16A	0.5692	0.0383	0.5591	0.115*
H16B	0.6928	0.0841	0.5973	0.115*
H16C	0.7717	0.0182	0.5761	0.115*
B1	0.7131 (3)	0.07327 (9)	0.41089 (9)	0.0421 (5)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0751 (9)	0.0423 (7)	0.0400 (7)	0.0040 (6)	−0.0016 (6)	−0.0003 (5)
O2	0.1243 (13)	0.0555 (9)	0.0418 (8)	−0.0010 (8)	−0.0037 (8)	0.0037 (6)
O3	0.0700 (9)	0.0377 (6)	0.0375 (7)	0.0065 (5)	−0.0026 (6)	−0.0054 (5)
O4	0.1359 (14)	0.0728 (10)	0.0364 (8)	0.0053 (9)	0.0016 (8)	−0.0029 (7)
O5	0.1204 (13)	0.0542 (9)	0.0610 (10)	0.0147 (8)	0.0004 (9)	−0.0028 (7)
O6	0.1523 (17)	0.0612 (9)	0.0573 (10)	0.0077 (9)	0.0085 (10)	−0.0174 (7)
C1	0.0513 (12)	0.0673 (13)	0.0853 (16)	0.0041 (10)	0.0048 (11)	−0.0188 (11)
C2	0.0520 (11)	0.0382 (9)	0.0417 (10)	0.0004 (7)	0.0012 (8)	−0.0070 (7)
C3	0.0483 (10)	0.0526 (10)	0.0349 (10)	−0.0010 (8)	0.0002 (8)	−0.0016 (8)
C4	0.0514 (11)	0.0490 (10)	0.0419 (10)	−0.0024 (8)	0.0019 (8)	−0.0032 (8)
C5	0.0492 (11)	0.0538 (11)	0.0357 (10)	−0.0045 (8)	0.0019 (8)	−0.0023 (8)
C6	0.0643 (13)	0.0580 (12)	0.0415 (12)	−0.0046 (9)	0.0020 (9)	−0.0024 (9)
C7	0.165 (3)	0.0633 (14)	0.0578 (15)	0.0008 (15)	−0.0084 (15)	0.0172 (12)
C8	0.0604 (14)	0.0768 (14)	0.0736 (15)	0.0113 (10)	−0.0213 (11)	−0.0182 (11)
C9	0.0623 (12)	0.0421 (9)	0.0337 (10)	0.0029 (8)	−0.0058 (8)	−0.0074 (7)
C10	0.0740 (14)	0.0416 (10)	0.0797 (16)	−0.0033 (9)	−0.0017 (11)	−0.0137 (10)
C11	0.0601 (12)	0.0596 (11)	0.0349 (10)	−0.0051 (9)	0.0023 (8)	−0.0088 (9)
C12	0.0517 (11)	0.0502 (10)	0.0424 (11)	−0.0024 (8)	0.0007 (8)	−0.0064 (8)
C13	0.0777 (15)	0.0574 (12)	0.0514 (13)	−0.0001 (10)	0.0035 (11)	−0.0059 (10)
C14	0.163 (3)	0.0530 (14)	0.096 (2)	0.0214 (15)	0.0036 (18)	0.0028 (13)
C15	0.0546 (11)	0.0509 (11)	0.0410 (10)	−0.0012 (8)	0.0001 (8)	−0.0019 (8)
C16	0.128 (2)	0.0618 (13)	0.0393 (12)	0.0006 (12)	0.0063 (12)	0.0024 (10)
B1	0.0470 (11)	0.0404 (10)	0.0390 (12)	−0.0019 (8)	−0.0001 (9)	0.0004 (9)

Geometric parameters (Å, º) top

O1—B1	1.363 (2)	C7—H7A	0.9600
O1—C2	1.459 (2)	C7—H7B	0.9600
O2—C6	1.334 (2)	C7—H7C	0.9600
O2—C7	1.442 (2)	C8—C9	1.526 (3)
O3—B1	1.349 (2)	C8—H8A	0.9600
O3—C9	1.4629 (19)	C8—H8B	0.9600
O4—C6	1.193 (2)	C8—H8C	0.9600
O5—C13	1.335 (2)	C9—C16	1.506 (3)
O5—C14	1.447 (2)	C10—H10A	0.9600
O6—C13	1.198 (2)	C10—H10B	0.9600
C1—C2	1.514 (3)	C10—H10C	0.9600
C1—H1A	0.9600	C11—C12	1.390 (2)
C1—H1B	0.9600	C11—H11	0.9300
C1—H1C	0.9600	C12—C15	1.386 (2)
C2—C10	1.513 (2)	C12—C13	1.487 (3)
C2—C9	1.547 (2)	C14—H14A	0.9600
C3—C4	1.389 (2)	C14—H14B	0.9600
C3—C15	1.394 (2)	C14—H14C	0.9600
C3—B1	1.556 (2)	C15—H15	0.9300
C4—C5	1.387 (2)	C16—H16A	0.9600
C4—H4	0.9300	C16—H16B	0.9600
C5—C11	1.387 (3)	C16—H16C	0.9600
C5—C6	1.483 (3)

B1—O1—C2	106.12 (12)	O3—C9—C16	109.10 (14)
C6—O2—C7	115.49 (16)	O3—C9—C8	106.34 (14)
B1—O3—C9	106.86 (13)	C16—C9—C8	110.94 (17)
C13—O5—C14	116.17 (17)	O3—C9—C2	101.54 (12)
C2—C1—H1A	109.5	C16—C9—C2	115.20 (16)
C2—C1—H1B	109.5	C8—C9—C2	112.88 (15)
H1A—C1—H1B	109.5	C2—C10—H10A	109.5
C2—C1—H1C	109.5	C2—C10—H10B	109.5
H1A—C1—H1C	109.5	H10A—C10—H10B	109.5
H1B—C1—H1C	109.5	C2—C10—H10C	109.5
O1—C2—C10	108.03 (14)	H10A—C10—H10C	109.5
O1—C2—C1	106.63 (14)	H10B—C10—H10C	109.5
C10—C2—C1	110.76 (15)	C5—C11—C12	120.31 (16)
O1—C2—C9	102.36 (12)	C5—C11—H11	119.8
C10—C2—C9	114.95 (15)	C12—C11—H11	119.8
C1—C2—C9	113.30 (15)	C15—C12—C11	119.27 (17)
C4—C3—C15	117.82 (16)	C15—C12—C13	122.17 (17)
C4—C3—B1	121.00 (16)	C11—C12—C13	118.56 (17)
C15—C3—B1	121.15 (16)	O6—C13—O5	123.02 (19)
C5—C4—C3	121.65 (17)	O6—C13—C12	124.89 (19)
C5—C4—H4	119.2	O5—C13—C12	112.09 (17)
C3—C4—H4	119.2	O5—C14—H14A	109.5
C11—C5—C4	119.35 (16)	O5—C14—H14B	109.5
C11—C5—C6	118.62 (16)	H14A—C14—H14B	109.5
C4—C5—C6	122.02 (16)	O5—C14—H14C	109.5
O4—C6—O2	122.50 (18)	H14A—C14—H14C	109.5
O4—C6—C5	125.10 (18)	H14B—C14—H14C	109.5
O2—C6—C5	112.40 (16)	C12—C15—C3	121.59 (17)
O2—C7—H7A	109.5	C12—C15—H15	119.2
O2—C7—H7B	109.5	C3—C15—H15	119.2
H7A—C7—H7B	109.5	C9—C16—H16A	109.5
O2—C7—H7C	109.5	C9—C16—H16B	109.5
H7A—C7—H7C	109.5	H16A—C16—H16B	109.5
H7B—C7—H7C	109.5	C9—C16—H16C	109.5
C9—C8—H8A	109.5	H16A—C16—H16C	109.5
C9—C8—H8B	109.5	H16B—C16—H16C	109.5
H8A—C8—H8B	109.5	O3—B1—O1	113.93 (15)
C9—C8—H8C	109.5	O3—B1—C3	123.55 (16)
H8A—C8—H8C	109.5	O1—B1—C3	122.52 (16)
H8B—C8—H8C	109.5

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C16—H16C···O4ⁱ	0.96	2.53	3.381 (3)	148

Symmetry code: (i) −x+3/2, −y, z+1/2.

Experimental details

Crystal data
Chemical formula	C₁₆H₂₁BO₆
M_r	320.14
Crystal system, space group	Orthorhombic, Pbca
Temperature (K)	296
a, b, c (Å)	7.2163 (2), 20.9627 (4), 22.4624 (4)
V (Å³)	3397.96 (13)
Z	8
Radiation type	Mo Kα
µ (mm⁻¹)	0.09
Crystal size (mm)	1.00 × 0.40 × 0.20

Data collection
Diffractometer	Bruker APEXII CCD diffractometer
Absorption correction	Multi-scan (SADABS; Bruker, 2005)
T_min, T_max	0.766, 0.982
No. of measured, independent and observed [I > 2σ(I)] reflections	22413, 3864, 2177
R_int	0.043
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.046, 0.142, 1.01
No. of reflections	3864
No. of parameters	215
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.18, −0.14

Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 2005), SAINT (Bruker, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C16—H16C···O4ⁱ	0.96	2.53	3.381 (3)	148

Symmetry code: (i) −x+3/2, −y, z+1/2.

References

Bruker (2005). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
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ISSN: 2056-9890

Volume 68| Part 2| February 2012| Page o275

doi:10.1107/S1600536811054559

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organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

1,3-Di­methyl 5-(4,4,5,5-tetra­methyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-di­carboxyl­ate

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

References

organic compounds

1,3-Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate