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In the title compound, C24H18O2, the benzodi­furan ring system is planar. The two phenyl rings make dihedral angles of 37.4 (2) and 40.8 (2)° with the benzodi­furan ring system.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680401400X/cf6359sup1.cif
Contains datablocks global, IV

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680401400X/cf6359IVsup2.hkl
Contains datablock IV

CCDC reference: 245299

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.084
  • wR factor = 0.249
  • Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 40 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(IV) top
Crystal data top
C24H18O2Z = 2
Mr = 338.38F(000) = 356
Triclinic, P1Dx = 1.318 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 9.6867 (19) ÅCell parameters from 23 reflections
b = 9.7435 (19) Åθ = 8.3–15.8°
c = 10.723 (2) ŵ = 0.08 mm1
α = 116.90 (3)°T = 293 K
β = 100.35 (3)°Block, colorless
γ = 99.36 (3)°0.26 × 0.2 × 0.17 mm
V = 852.8 (4) Å3
Data collection top
Enraf–Nonius CAD-4
diffractometer
θmax = 25.3°, θmin = 2.2°
Non–profiled ω/2θ scansh = 011
3278 measured reflectionsk = 1111
3080 independent reflectionsl = 1212
1234 reflections with I > 2σ(I)3 standard reflections every 400 reflections
Rint = 0.051 intensity decay: 2%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.085 w = 1/[σ2(Fo2) + (0.1043P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.249(Δ/σ)max < 0.001
S = 0.98Δρmax = 0.35 e Å3
3080 reflectionsΔρmin = 0.25 e Å3
235 parameters
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O10.2211 (4)0.9354 (5)0.4659 (4)0.0431 (12)
C20.2780 (7)1.0695 (7)0.6039 (7)0.0402 (17)
C30.2073 (6)1.0576 (7)0.6992 (6)0.0351 (15)
C40.0119 (6)0.8236 (7)0.6494 (6)0.0352 (15)
H40.02640.86630.74150.042*
O50.2075 (4)0.5783 (5)0.5433 (4)0.0399 (12)
C60.2624 (7)0.4441 (7)0.4069 (7)0.0380 (16)
C70.1917 (6)0.4533 (7)0.3132 (6)0.0317 (14)
C80.0274 (6)0.6888 (7)0.3605 (6)0.0373 (16)
H80.04080.64780.2680.045*
C90.1100 (7)0.8343 (7)0.4744 (7)0.0384 (16)
C100.0970 (6)0.9051 (7)0.6174 (6)0.0345 (16)
C110.0949 (6)0.6777 (7)0.5365 (6)0.0305 (14)
C120.0795 (6)0.6055 (7)0.3933 (6)0.0343 (16)
C130.4006 (7)1.1912 (8)0.6142 (7)0.0518 (19)
H13A0.41851.15470.52070.078*
H13B0.48681.2070.68490.078*
H13C0.37561.29050.64370.078*
C140.2379 (6)1.1751 (7)0.8545 (6)0.0322 (15)
C150.2687 (7)1.3386 (7)0.9044 (7)0.0420 (16)
H150.27191.37550.83840.05*
C160.2945 (8)1.4467 (8)1.0497 (7)0.0540 (19)
H160.31551.55561.08070.065*
C170.2898 (7)1.3956 (7)1.1511 (7)0.0436 (17)
H170.30641.46891.24920.052*
C180.2599 (6)1.2336 (7)1.1026 (6)0.0426 (16)
H180.25651.19731.16890.051*
C190.2348 (6)1.1244 (7)0.9569 (6)0.0377 (15)
H190.21561.01570.92660.045*
C200.3838 (7)0.3191 (8)0.3946 (7)0.0509 (19)
H20A0.40610.35610.48610.076*
H20B0.35490.22250.36990.076*
H20C0.46870.29810.31980.076*
C210.2221 (6)0.3349 (7)0.1567 (6)0.0307 (14)
C220.3622 (7)0.2495 (7)0.0666 (6)0.0403 (15)
H220.44080.26490.10510.048*
C230.3886 (7)0.1400 (7)0.0820 (7)0.0460 (17)
H230.48390.08350.14080.055*
C240.2750 (7)0.1162 (8)0.1404 (7)0.0466 (18)
H240.29240.04370.23880.056*
C250.1338 (8)0.2008 (8)0.0519 (7)0.0499 (18)
H250.05620.18570.09180.06*
C260.1063 (7)0.3078 (7)0.0951 (6)0.0405 (16)
H260.01050.3620.15350.049*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.041 (3)0.044 (3)0.038 (2)0.007 (2)0.011 (2)0.020 (2)
C20.043 (4)0.037 (4)0.038 (4)0.001 (3)0.005 (3)0.022 (3)
C30.031 (3)0.039 (4)0.033 (3)0.002 (3)0.006 (3)0.020 (3)
C40.036 (3)0.039 (4)0.031 (3)0.005 (3)0.010 (3)0.020 (3)
O50.037 (2)0.035 (3)0.038 (2)0.000 (2)0.013 (2)0.013 (2)
C60.032 (3)0.040 (4)0.034 (3)0.003 (3)0.009 (3)0.013 (3)
C70.026 (3)0.032 (3)0.034 (3)0.009 (3)0.006 (3)0.014 (3)
C80.035 (4)0.041 (4)0.027 (3)0.004 (3)0.010 (3)0.012 (3)
C90.039 (4)0.036 (4)0.036 (4)0.003 (3)0.006 (3)0.018 (3)
C100.032 (3)0.033 (4)0.027 (3)0.004 (3)0.000 (3)0.011 (3)
C110.033 (3)0.032 (3)0.034 (3)0.007 (3)0.011 (3)0.023 (3)
C120.034 (4)0.033 (4)0.031 (3)0.004 (3)0.010 (3)0.015 (3)
C130.048 (4)0.052 (4)0.050 (4)0.007 (4)0.010 (4)0.029 (4)
C140.022 (3)0.035 (4)0.033 (3)0.002 (3)0.001 (3)0.016 (3)
C150.045 (4)0.035 (3)0.042 (4)0.009 (3)0.008 (3)0.018 (3)
C160.066 (5)0.034 (4)0.053 (4)0.007 (3)0.010 (4)0.018 (4)
C170.049 (4)0.034 (4)0.044 (4)0.009 (3)0.013 (3)0.018 (3)
C180.043 (4)0.048 (4)0.033 (3)0.005 (3)0.011 (3)0.020 (3)
C190.032 (3)0.039 (3)0.043 (4)0.006 (3)0.012 (3)0.021 (3)
C200.049 (4)0.044 (4)0.042 (4)0.004 (3)0.013 (3)0.013 (3)
C210.034 (3)0.029 (3)0.036 (3)0.008 (3)0.013 (3)0.021 (3)
C220.037 (4)0.043 (4)0.041 (4)0.012 (3)0.015 (3)0.020 (3)
C230.041 (4)0.039 (4)0.042 (4)0.001 (3)0.001 (3)0.014 (3)
C240.052 (4)0.047 (4)0.034 (4)0.013 (4)0.014 (3)0.015 (3)
C250.056 (4)0.056 (4)0.043 (4)0.021 (4)0.025 (3)0.024 (3)
C260.032 (3)0.041 (4)0.046 (4)0.004 (3)0.008 (3)0.023 (3)
Geometric parameters (Å, º) top
O1—C91.382 (7)C14—C191.396 (8)
O1—C21.387 (7)C15—C161.375 (9)
C2—C31.363 (8)C15—H150.93
C2—C131.485 (8)C16—C171.390 (8)
C3—C101.445 (8)C16—H160.93
C3—C141.469 (9)C17—C181.379 (8)
C4—C111.362 (8)C17—H170.93
C4—C101.402 (8)C18—C191.381 (8)
C4—H40.93C18—H180.93
O5—C111.372 (6)C19—H190.93
O5—C61.377 (7)C20—H20A0.96
C6—C71.340 (8)C20—H20B0.96
C6—C201.489 (8)C20—H20C0.96
C7—C121.451 (7)C21—C221.380 (8)
C7—C211.482 (8)C21—C261.403 (8)
C8—C91.361 (8)C22—C231.404 (9)
C8—C121.404 (8)C22—H220.93
C8—H80.93C23—C241.361 (9)
C9—C101.409 (9)C23—H230.93
C11—C121.419 (8)C24—C251.382 (8)
C13—H13A0.96C24—H240.93
C13—H13B0.96C25—C261.384 (8)
C13—H13C0.96C25—H250.93
C14—C151.389 (8)C26—H260.93
C9—O1—C2106.6 (5)C19—C14—C3120.4 (6)
C3—C2—O1111.5 (5)C16—C15—C14121.0 (6)
C3—C2—C13134.9 (6)C16—C15—H15119.5
O1—C2—C13113.5 (6)C14—C15—H15119.5
C2—C3—C10106.2 (5)C15—C16—C17121.0 (6)
C2—C3—C14127.1 (6)C15—C16—H16119.5
C10—C3—C14126.7 (6)C17—C16—H16119.5
C11—C4—C10115.4 (5)C18—C17—C16118.4 (6)
C11—C4—H4122.3C18—C17—H17120.8
C10—C4—H4122.3C16—C17—H17120.8
C11—O5—C6106.8 (4)C17—C18—C19121.0 (6)
C7—C6—O5112.0 (5)C17—C18—H18119.5
C7—C6—C20133.5 (6)C19—C18—H18119.5
O5—C6—C20114.5 (5)C18—C19—C14120.8 (6)
C6—C7—C12106.8 (5)C18—C19—H19119.6
C6—C7—C21127.6 (6)C14—C19—H19119.6
C12—C7—C21125.6 (6)C6—C20—H20A109.5
C9—C8—C12115.0 (5)C6—C20—H20B109.5
C9—C8—H8122.5H20A—C20—H20B109.5
C12—C8—H8122.5C6—C20—H20C109.5
C8—C9—O1124.4 (5)H20A—C20—H20C109.5
C8—C9—C10126.1 (6)H20B—C20—H20C109.5
O1—C9—C10109.5 (5)C22—C21—C26117.8 (5)
C4—C10—C9119.0 (5)C22—C21—C7122.2 (6)
C4—C10—C3134.8 (6)C26—C21—C7120.0 (5)
C9—C10—C3106.2 (5)C21—C22—C23121.2 (6)
C4—C11—O5125.2 (5)C21—C22—H22119.4
C4—C11—C12125.4 (5)C23—C22—H22119.4
O5—C11—C12109.4 (5)C24—C23—C22120.2 (6)
C8—C12—C11119.1 (5)C24—C23—H23119.9
C8—C12—C7135.9 (5)C22—C23—H23119.9
C11—C12—C7105.0 (5)C23—C24—C25119.4 (6)
C2—C13—H13A109.5C23—C24—H24120.3
C2—C13—H13B109.5C25—C24—H24120.3
H13A—C13—H13B109.5C24—C25—C26121.0 (6)
C2—C13—H13C109.5C24—C25—H25119.5
H13A—C13—H13C109.5C26—C25—H25119.5
H13B—C13—H13C109.5C25—C26—C21120.4 (6)
C15—C14—C19117.8 (6)C25—C26—H26119.8
C15—C14—C3121.8 (6)C21—C26—H26119.8
C9—O1—C2—C30.2 (7)C4—C11—C12—C81.1 (10)
C9—O1—C2—C13179.6 (5)O5—C11—C12—C8178.4 (5)
O1—C2—C3—C100.1 (8)C4—C11—C12—C7179.7 (6)
C13—C2—C3—C10179.6 (7)O5—C11—C12—C70.2 (7)
O1—C2—C3—C14179.4 (6)C6—C7—C12—C8178.3 (7)
C13—C2—C3—C140.3 (13)C21—C7—C12—C80.3 (12)
C11—O5—C6—C70.5 (7)C6—C7—C12—C110.1 (7)
C11—O5—C6—C20178.2 (5)C21—C7—C12—C11178.5 (6)
O5—C6—C7—C120.3 (8)C2—C3—C14—C1541.8 (10)
C20—C6—C7—C12178.0 (7)C10—C3—C14—C15139.0 (6)
O5—C6—C7—C21178.2 (6)C2—C3—C14—C19139.1 (7)
C20—C6—C7—C213.5 (13)C10—C3—C14—C1940.1 (10)
C12—C8—C9—O1179.9 (6)C19—C14—C15—C160.3 (9)
C12—C8—C9—C100.0 (10)C3—C14—C15—C16178.8 (6)
C2—O1—C9—C8179.7 (7)C14—C15—C16—C170.4 (11)
C2—O1—C9—C100.2 (7)C15—C16—C17—C180.6 (10)
C11—C4—C10—C91.5 (8)C16—C17—C18—C190.2 (10)
C11—C4—C10—C3179.9 (7)C17—C18—C19—C140.5 (10)
C8—C9—C10—C41.4 (11)C15—C14—C19—C180.8 (9)
O1—C9—C10—C4178.7 (5)C3—C14—C19—C18178.4 (6)
C8—C9—C10—C3179.8 (6)C6—C7—C21—C2237.1 (10)
O1—C9—C10—C30.1 (7)C12—C7—C21—C22141.2 (6)
C2—C3—C10—C4178.5 (7)C6—C7—C21—C26143.6 (7)
C14—C3—C10—C42.1 (12)C12—C7—C21—C2638.1 (9)
C2—C3—C10—C90.1 (8)C26—C21—C22—C230.4 (9)
C14—C3—C10—C9179.3 (6)C7—C21—C22—C23178.8 (6)
C10—C4—C11—O5179.7 (6)C21—C22—C23—C240.2 (10)
C10—C4—C11—C120.3 (9)C22—C23—C24—C250.0 (10)
C6—O5—C11—C4179.9 (6)C23—C24—C25—C260.7 (10)
C6—O5—C11—C120.4 (6)C24—C25—C26—C211.4 (10)
C9—C8—C12—C111.2 (8)C22—C21—C26—C251.2 (9)
C9—C8—C12—C7179.2 (7)C7—C21—C26—C25178.1 (6)
 

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