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1,4-Di­phenyl-3,3:6,6-bis­(tetra­methyl­ene)-2,5,7-trioxa-3,6-diaz­o­nia-1,4-diboratabi­cyclo­[2.2.1]­heptane–phenol (1/1), C20H26B2N2O3·C6H5OH, contains a six-membered boat-shaped BONBON ring, with an O bridge forming a bicyclic system. The phenol mol­ecule shows some disorder, and is linked to the heterocycle by an O—H...O hydrogen bond. The molecular dimensions of the heterocycle differ slightly from those of the parent (phenol-free) crystal, presumably as a result of the hydrogen bonding.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802004063/wn6086sup1.cif
Contains datablocks global, III

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802004063/wn6086IIIsup2.hkl
Contains datablock III

CCDC reference: 183781

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C) = 0.005 Å
  • H-atom completeness 97%
  • R factor = 0.046
  • wR factor = 0.059
  • Data-to-parameter ratio = 11.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C26 H32 B2 N2 O4 Atom count from the _atom_site data: C26 H30.97 B2 N2 O4 CELLZ_01 From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C26 H32 B2 N2 O4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 104.00 104.00 0.00 H 128.00 123.88 4.12 B 8.00 8.00 0.00 N 8.00 8.00 0.00 O 16.00 16.00 0.00 Difference between formula and atom_site contents detected. WARNING: H atoms missing from atom site list. Is this intentional?

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1989); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1989); program(s) used to solve structure: MITHRIL (Gilmore, 1984); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.

(III) top
Crystal data top
C20H26B2N2O3·C6H6OF(000) = 976
Mr = 458.17Dx = 1.234 Mg m3
Monoclinic, P21/nCu Kα radiation, λ = 1.54178 Å
a = 10.448 (1) ÅCell parameters from 25 reflections
b = 17.276 (2) Åθ = 41.9–50.3°
c = 14.525 (1) ŵ = 0.65 mm1
β = 109.81 (1)°T = 294 K
V = 2466.6 (4) Å3Block, colorless
Z = 40.50 × 0.40 × 0.30 mm
Data collection top
Rigaku AFC-6S
diffractometer
3637 reflections with I > 3σ(I)
Radiation source: X-ray tubeRint = 0.025
Graphite monochromatorθmax = 77.6°, θmin = 0.0°
ω–2θ scansh = 013
Absorption correction: ψ scan
AFC6 (Molecular Structure Corporation, 1989)
k = 021
Tmin = 0.70, Tmax = 0.83l = 1817
5565 measured reflections3 standard reflections every 300 reflections
5081 independent reflections intensity decay: 15.0%
Refinement top
Refinement on F0 constraints
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.046Weighting scheme based on measured s.u.'s w = 1/10[σ2(Fo) + 0.015Fo2]
wR(F2) = 0.059(Δ/σ)max = 0.01
S = 0.95Δρmax = 0.21 e Å3
3637 reflectionsΔρmin = 0.18 e Å3
329 parametersExtinction correction: TEXSAN (Molecular Structure Corporation, 1989), equ(3) Acta Cryst.(1968) A24, 213
0 restraintsExtinction coefficient: 6.5E-6 (4)
Special details top

Experimental. The scan width was (1.10 + 0.20tanθ)° with an ω scan speed of 32° per minute (up to 10 scans to achieve I/σ(I) > 40). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. Three standard reflections remained constant in intensity for about 80% of the data collection, but decreased gradually in intensity by about 15% in the last 20% of the measurements; a linear decay correction was applied to the latter data.

Refinement. H1 refined isotropically (xyzB), other H fixed in calculated sites (H-atom parameters not refined).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
O10.6494 (1)0.14860 (7)0.51075 (9)0.0532 (6)
O20.4284 (1)0.14032 (6)0.39505 (9)0.0504 (6)
O30.5204 (1)0.25904 (7)0.3684 (1)0.0614 (8)
O40.1624 (2)0.1604 (1)0.3071 (2)0.083 (1)0.75
O4A0.2491 (8)0.0221 (4)0.3412 (5)0.085 (4)0.25
N10.6608 (1)0.13980 (8)0.4143 (1)0.0508 (8)
N20.4995 (1)0.26334 (9)0.4627 (1)0.0558 (8)
C10.6880 (2)0.0562 (1)0.4020 (2)0.060 (1)
C20.8395 (2)0.0447 (1)0.4545 (2)0.068 (1)
C30.9006 (2)0.1257 (1)0.4733 (2)0.071 (1)
C40.7875 (2)0.1790 (1)0.4150 (2)0.061 (1)
C50.3675 (2)0.3042 (1)0.4462 (2)0.071 (1)
C60.3991 (3)0.3890 (1)0.4494 (2)0.075 (1)0.87
C6A0.388 (2)0.358 (1)0.507 (1)0.066 (4)*0.13
C70.5491 (3)0.3975 (1)0.5049 (2)0.070 (1)0.87
C7A0.544 (3)0.369 (2)0.543 (2)0.087 (6)*0.13
C80.6034 (2)0.3161 (1)0.5293 (2)0.068 (1)
C90.4585 (2)0.1550 (1)0.5829 (1)0.053 (1)
C100.3225 (2)0.1465 (1)0.5739 (1)0.059 (1)
C110.2818 (2)0.1374 (1)0.6544 (2)0.067 (1)
C120.3768 (2)0.1367 (2)0.7465 (2)0.081 (1)
C130.5123 (3)0.1432 (2)0.7581 (2)0.096 (1)
C140.5521 (2)0.1520 (2)0.6772 (2)0.077 (1)
C150.4848 (2)0.1552 (1)0.2324 (1)0.061 (1)
C160.4234 (2)0.0873 (1)0.1899 (2)0.068 (1)
C170.4135 (3)0.0666 (2)0.0955 (2)0.083 (1)
C180.4663 (3)0.1154 (2)0.0419 (2)0.092 (1)
C190.5256 (3)0.1837 (2)0.0812 (2)0.092 (1)
C200.5349 (2)0.2039 (1)0.1752 (2)0.077 (1)
C210.0838 (2)0.1022 (2)0.2785 (2)0.086 (1)
C220.0544 (3)0.1147 (3)0.2278 (2)0.120 (3)
C230.1395 (4)0.0508 (5)0.1984 (3)0.173 (4)
C240.0899 (7)0.0221 (4)0.2162 (4)0.183 (5)
C250.0438 (4)0.0341 (2)0.2665 (2)0.127 (3)
C260.1308 (3)0.0285 (2)0.2972 (2)0.090 (1)
B10.5046 (2)0.1691 (1)0.4912 (2)0.051 (1)
B20.5100 (2)0.1748 (1)0.3437 (2)0.053 (1)
H10.237 (4)0.155 (2)0.334 (3)0.089 (13)*0.75
H1A0.29260.07410.34940.094*0.25
H20.63560.02350.43140.072*
H30.66390.04350.33250.072*
H40.85550.01730.51650.082*
H50.87940.01520.41330.082*
H60.92920.13830.54310.086*
H70.97880.12970.45070.086*
H80.78860.18530.34820.073*
H90.79620.22980.44650.073*
H100.30170.29010.38230.085*0.87
H110.33050.29080.49780.085*0.87
H120.37750.40920.38270.090*0.87
H130.34630.41710.48280.090*
H140.59430.42350.46430.084*0.87
H150.56370.42740.56490.084*
H160.61600.30400.59770.082*0.87
H170.69040.31060.51820.082*0.87
H180.25340.14700.50850.071*
H190.18510.13140.64550.080*
H200.34810.13170.80380.098*
H210.58080.14160.82380.12*
H220.64930.15620.68670.092*
H230.38620.05250.22780.082*
H240.36970.01790.06710.10*
H250.46110.10090.02450.11*
H260.56170.21850.04260.11*
H270.57790.25310.20240.092*
H280.09060.16730.21330.14*
H290.23700.05870.16420.21*
H300.15090.06640.19250.22*
H310.07890.08700.28120.15*
H320.22770.01940.33290.11*0.75
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0397 (6)0.0631 (8)0.0547 (7)0.0049 (5)0.0132 (5)0.0014 (6)
O20.0377 (6)0.0487 (6)0.0614 (7)0.0018 (5)0.0122 (5)0.0029 (5)
O30.0574 (8)0.0480 (7)0.0758 (9)0.0004 (6)0.0186 (7)0.0071 (6)
O40.045 (1)0.090 (2)0.099 (2)0.006 (1)0.002 (1)0.012 (1)
O4A0.090 (5)0.065 (4)0.099 (5)0.010 (3)0.033 (4)0.004 (3)
N10.0398 (8)0.0534 (8)0.0580 (9)0.0017 (6)0.0150 (6)0.0006 (7)
N20.0462 (8)0.0488 (8)0.071 (1)0.0017 (6)0.0170 (7)0.0060 (7)
C10.050 (1)0.055 (1)0.070 (1)0.0112 (8)0.015 (1)0.004 (1)
C20.051 (1)0.082 (2)0.066 (1)0.018 (1)0.011 (1)0.000 (1)
C30.040 (1)0.098 (2)0.073 (1)0.007 (1)0.014 (1)0.004 (1)
C40.043 (1)0.071 (1)0.070 (1)0.0044 (9)0.0206 (9)0.002 (1)
C50.052 (1)0.055 (1)0.101 (2)0.013 (1)0.023 (1)0.001 (1)
C60.082 (2)0.052 (1)0.092 (2)0.012 (1)0.030 (2)0.002 (1)
C70.090 (2)0.046 (1)0.073 (2)0.008 (1)0.026 (1)0.003 (1)
C80.058 (1)0.054 (1)0.088 (2)0.009 (1)0.016 (1)0.014 (1)
C90.043 (1)0.052 (1)0.063 (1)0.0008 (7)0.0162 (8)0.0049 (8)
C100.044 (1)0.065 (1)0.064 (1)0.0013 (8)0.0143 (9)0.005 (1)
C110.052 (1)0.079 (1)0.074 (1)0.007 (1)0.026 (1)0.007 (1)
C120.073 (2)0.111 (2)0.064 (1)0.019 (1)0.026 (1)0.005 (1)
C130.068 (2)0.152 (3)0.062 (1)0.028 (2)0.012 (1)0.005 (1)
C140.048 (1)0.107 (2)0.072 (1)0.011 (1)0.013 (1)0.007 (1)
C150.046 (1)0.061 (1)0.061 (1)0.0061 (8)0.0112 (9)0.0060 (9)
C160.060 (1)0.078 (1)0.063 (1)0.002 (1)0.013 (1)0.004 (1)
C170.074 (2)0.099 (2)0.067 (1)0.007 (1)0.010 (1)0.012 (1)
C180.087 (2)0.127 (2)0.057 (1)0.032 (2)0.015 (1)0.007 (1)
C190.097 (2)0.107 (2)0.077 (2)0.016 (2)0.032 (1)0.029 (2)
C200.078 (2)0.080 (2)0.070 (1)0.005 (1)0.022 (1)0.017 (1)
C210.050 (1)0.146 (3)0.062 (1)0.009 (2)0.019 (1)0.021 (2)
C220.054 (2)0.232 (4)0.073 (2)0.000 (2)0.019 (1)0.025 (2)
C230.063 (2)0.38 (1)0.076 (2)0.078 (4)0.029 (2)0.061 (5)
C240.155 (6)0.323 (8)0.098 (3)0.153 (6)0.076 (4)0.077 (5)
C250.144 (3)0.168 (3)0.089 (2)0.079 (3)0.068 (2)0.033 (2)
C260.076 (2)0.135 (3)0.069 (1)0.032 (2)0.037 (1)0.018 (2)
B10.037 (1)0.048 (1)0.062 (1)0.0011 (8)0.0113 (9)0.002 (1)
B20.041 (1)0.049 (1)0.065 (1)0.0030 (8)0.011 (1)0.004 (1)
Geometric parameters (Å, º) top
O1—N11.454 (2)C7A—C81.16 (3)
O1—B11.485 (2)C8—H160.98
O2—B11.441 (3)C8—H170.98
O2—B21.438 (3)C9—C101.390 (3)
O3—N21.460 (2)C9—C141.388 (3)
O3—B21.494 (2)C9—B11.581 (4)
O4—C211.275 (4)C10—C111.382 (4)
O4—H10.75 (4)C10—H180.98
O4A—C261.189 (8)C11—C121.369 (3)
O4A—H1A1.00C11—H190.98
N1—C11.494 (2)C12—C131.372 (4)
N1—C41.484 (2)C12—H200.98
N1—B21.675 (2)C13—C141.381 (4)
N2—C51.495 (2)C13—H210.98
N2—C81.494 (2)C14—H220.98
N2—B11.676 (2)C15—C161.378 (2)
C1—C21.519 (3)C15—C201.403 (3)
C1—H20.98C15—B21.584 (3)
C1—H30.98C16—C171.387 (4)
C2—C31.524 (2)C16—H230.98
C2—H40.98C17—C181.383 (5)
C2—H50.98C17—H240.98
C3—C41.511 (3)C18—C191.365 (5)
C3—H60.98C18—H250.98
C3—H70.98C19—C201.380 (4)
C4—H80.98C19—H260.98
C4—H90.98C20—H270.98
C5—C61.499 (2)C21—C221.398 (3)
C5—C6A1.25 (2)C21—C261.359 (5)
C5—H100.98C22—C231.391 (9)
C5—H110.98C22—H280.98
C6—C71.507 (4)C23—C241.35 (1)
C6—H120.98C23—H290.98
C6—H130.98C24—C251.355 (7)
C6A—C7A1.55 (4)C24—H300.98
C7—C81.513 (3)C25—C261.386 (5)
C7—H140.98C25—H310.98
C7—H150.98C26—H320.98
O1···O4Ai3.592 (7)C1···C11i3.483 (3)
O2···O42.659 (2)C1···C10i3.525 (2)
O2···O4A2.702 (7)C2···C2ii3.518 (4)
O2···C213.483 (2)C2···C11i3.556 (3)
O2···C263.525 (3)C6A···C22iii3.09 (1)
O4···C53.451 (3)C6A···C23iii3.29 (2)
O4···B23.497 (3)C7A···C22iii3.20 (3)
O4A···C163.482 (9)C7A···C21iii3.34 (3)
O4A···C2i3.586 (9)
N1—O1—B1104.6 (1)C10—C9—C14116.4 (2)
B1—O2—B297.5 (1)C10—C9—B1122.0 (1)
N2—O3—B2104.7 (2)C14—C9—B1121.5 (2)
C21—O4—H1121 (3)C9—C10—C11122.0 (1)
C26—O4A—H1A109.3C9—C10—H18119.0
O1—N1—C1107.3 (2)C11—C10—H18119.0
O1—N1—C4108.1 (1)C10—C11—C12119.9 (2)
O1—N1—B2100.7 (1)C10—C11—H19120.0
C1—N1—C4103.7 (1)C12—C11—H19120.1
C1—N1—B2117.0 (1)C11—C12—C13119.7 (3)
C4—N1—B2119.4 (1)C11—C12—H20120.1
O3—N2—C5107.3 (1)C13—C12—H20120.2
O3—N2—C8109.4 (2)C12—C13—C14120.0 (2)
O3—N2—B1100.4 (1)C12—C13—H21120.0
C5—N2—C8104.1 (1)C14—C13—H21120.0
C5—N2—B1116.7 (1)C9—C14—C13121.9 (2)
C8—N2—B1118.5 (1)C9—C14—H22119.1
N1—C1—C2105.9 (1)C13—C14—H22119.0
N1—C1—H2110.4C16—C15—C20117.1 (2)
N1—C1—H3110.3C16—C15—B2122.0 (2)
C2—C1—H2110.3C20—C15—B2120.7 (2)
C2—C1—H3110.4C15—C16—C17122.0 (2)
H2—C1—H3109.5C15—C16—H23118.9
C1—C2—C3105.8 (1)C17—C16—H23119.1
C1—C2—H4110.4C16—C17—C18119.3 (3)
C1—C2—H5110.4C16—C17—H24120.4
C3—C2—H4110.4C18—C17—H24120.3
C3—C2—H5110.4C17—C18—C19120.2 (3)
H4—C2—H5109.5C17—C18—H25119.9
C2—C3—C4105.0 (1)C19—C18—H25119.9
C2—C3—H6110.6C18—C19—C20120.1 (3)
C2—C3—H7110.5C18—C19—H26119.9
C4—C3—H6110.5C20—C19—H26119.9
C4—C3—H7110.6C15—C20—C19121.3 (2)
H6—C3—H7109.5C15—C20—H27119.6
N1—C4—C3104.6 (2)C19—C20—H27119.1
N1—C4—H8110.7O4—C21—C22119.1 (3)
N1—C4—H9110.7O4—C21—C26121.6 (2)
C3—C4—H8110.7C22—C21—C26119.3 (3)
C3—C4—H9110.7C21—C22—C23118.6 (4)
H8—C4—H9109.4C21—C22—H28120.8
N2—C5—C6106.0 (2)C23—C22—H28120.7
N2—C5—C6A108.1 (9)C22—C23—C24121.1 (4)
N2—C5—H10110.3C22—C23—H29119.5
N2—C5—H11110.3C24—C23—H29119.4
C6—C5—H10110.4C23—C24—C25120.2 (5)
C6—C5—H11110.3C23—C24—H30119.9
H10—C5—H11109.5C25—C24—H30119.9
C5—C6—C7106.9 (2)C24—C25—C26119.9 (4)
C5—C6—H12110.0C24—C25—H31120.1
C5—C6—H13110.2C26—C25—H31120.1
C7—C6—H12110.1O4A—C26—C21115.7 (4)
C7—C6—H13110.2O4A—C26—C25123.3 (5)
H12—C6—H13109.5C21—C26—C25120.9 (3)
C5—C6A—C7A104 (2)C21—C26—H32119.6
C6—C7—C8105.9 (2)C25—C26—H32119.5
C6—C7—H14110.4O1—B1—O2107.2 (2)
C6—C7—H15110.3O1—B1—N2102.9 (1)
C8—C7—H14110.4O1—B1—C9112.6 (2)
C8—C7—H15110.4O2—B1—N297.8 (1)
H14—C7—H15109.4O2—B1—C9122.5 (2)
C6A—C7A—C8114 (2)N2—B1—C9111.4 (2)
N2—C8—C7106.4 (2)O2—B2—O3106.7 (2)
N2—C8—C7A106 (1)O2—B2—N197.6 (1)
N2—C8—H16110.2O2—B2—C15121.2 (1)
N2—C8—H17110.2O3—B2—N1103.2 (1)
C7—C8—H16110.3O3—B2—C15115.3 (2)
C7—C8—H17110.3N1—B2—C15110.1 (2)
H16—C8—H17109.4
O1—N1—C1—C281.2 (2)N2—B1—C9—C1493.0 (2)
O1—N1—C4—C374.2 (2)C1—N1—O1—B1112.6 (1)
O1—N1—B2—O240.8 (1)C1—N1—C4—C339.5 (2)
O1—N1—B2—O368.4 (2)C1—N1—B2—C1552.3 (2)
O1—N1—B2—C15168.1 (1)C1—C2—C3—C410.1 (3)
O1—B1—O2—B251.9 (2)C2—C1—N1—C433.0 (2)
O1—B1—N2—O369.2 (2)C2—C1—N1—B2166.7 (2)
O1—B1—N2—C5175.3 (2)C3—C4—N1—B2171.8 (2)
O1—B1—N2—C849.6 (2)C4—N1—O1—B1136.1 (1)
O1—B1—C9—C10159.3 (2)C4—N1—B2—C1574.0 (2)
O1—B1—C9—C1422.0 (3)C5—N2—O3—B2112.8 (1)
O2—B1—O1—N123.9 (2)C5—N2—C8—C730.9 (3)
O2—B1—N2—O340.5 (1)C5—N2—C8—C7A0 (2)
O2—B1—N2—C575.0 (2)C5—N2—B1—C954.5 (2)
O2—B1—N2—C8159.3 (2)C5—C6—C7—C82.4 (3)
O2—B1—C9—C1029.2 (2)C5—C6A—C7A—C820 (3)
O2—B1—C9—C14152.1 (2)C6—C5—N2—C832.4 (3)
O2—B2—O3—N224.8 (1)C6—C5—N2—B1165.0 (2)
O2—B2—N1—C175.0 (2)C6A—C5—N2—C812.6 (9)
O2—B2—N1—C4158.7 (2)C6A—C5—N2—B1120.0 (9)
O2—B2—C15—C1624.0 (3)C7—C8—N2—B1162.5 (2)
O2—B2—C15—C20161.4 (2)C7A—C6—C7—C847 (3)
O3—N2—C5—C683.5 (2)C7A—C6A—C7—C842 (3)
O3—N2—C5—C6A128.4 (9)C7A—C8—N2—B1132 (2)
O3—N2—C8—C783.5 (2)C8—N2—O3—B2134.8 (1)
O3—N2—C8—C7A114 (2)C8—N2—B1—C971.2 (2)
O3—N2—B1—C9169.9 (1)C9—C10—C11—C120.1 (3)
O3—B2—O2—B152.6 (1)C9—C14—C13—C120.4 (5)
O3—B2—N1—C1175.8 (2)C9—B1—O2—B2175.8 (2)
O3—B2—N1—C449.5 (3)C10—C9—C14—C131.7 (4)
O3—B2—C15—C16155.0 (2)C10—C11—C12—C131.6 (4)
O3—B2—C15—C2030.4 (3)C11—C10—C9—C141.5 (3)
O4—C21—C22—C23179.0 (3)C11—C10—C9—B1177.3 (2)
O4—C21—C26—O4A0.3 (6)C11—C12—C13—C141.3 (5)
O4—C21—C26—C25179.3 (3)C13—C14—C9—B1177.0 (3)
O4A—C26—C21—C22179.5 (5)C15—C16—C17—C180.2 (4)
O4A—C26—C25—C24179.7 (6)C15—C20—C19—C180.3 (4)
N1—O1—B1—N278.6 (2)C15—B2—O2—B1172.8 (2)
N1—O1—B1—C9161.4 (1)C16—C15—C20—C191.4 (3)
N1—C1—C2—C313.9 (3)C16—C17—C18—C191.0 (4)
N1—C4—C3—C230.7 (3)C17—C16—C15—C201.3 (3)
N1—B2—O2—B153.7 (1)C17—C16—C15—B2173.5 (2)
N1—B2—O3—N277.4 (2)C17—C18—C19—C200.9 (4)
N1—B2—C15—C1688.8 (2)C19—C20—C15—B2173.5 (2)
N1—B2—C15—C2085.8 (2)C21—C22—C23—C241.5 (7)
N2—O3—B2—C15162.5 (1)C21—C26—C25—C240.7 (6)
N2—C5—C6—C721.6 (3)C22—C21—C26—C250.2 (5)
N2—C5—C6A—C7A17 (2)C22—C23—C24—C252.4 (9)
N2—C8—C7—C617.7 (3)C23—C22—C21—C260.2 (5)
N2—C8—C7A—C6A11 (3)C23—C24—C25—C262.0 (8)
N2—B1—O2—B254.3 (1)B1—O1—N1—B210.2 (1)
N2—B1—C9—C1085.6 (2)B1—N2—O3—B29.5 (1)
Symmetry codes: (i) x+1, y, z+1; (ii) x+2, y, z+1; (iii) x+1/2, y+1/2, z+1/2.
 

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