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Two different mol­ecules with point group symmetry 2 are present in the crystal structure of the title compound. Each independent mol­ecule forms chains parallel to the b axis with its symmetry-related counterparts through C—H...π(ring) inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020001681/wm5538sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989020001681/wm5538Isup2.hkl
Contains datablock I

cdx

Chemdraw file https://doi.org/10.1107/S2056989020001681/wm5538Isup3.cdx
Supplementary material

cml

Chemical Markup Language (CML) file https://doi.org/10.1107/S2056989020001681/wm5538Isup4.cml
Supplementary material

CCDC reference: 1982222

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.041
  • wR factor = 0.109
  • Data-to-parameter ratio = 10.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.084 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 63 Report
Alert level G PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 47 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A PUBL024_ALERT_1_A The number of authors is greater than 5. Please specify the role of each of the co-authors for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Computing details top

Data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 2012); software used to prepare material for publication: publCIF (Westrip, 2010).

1,3-Bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane top
Crystal data top
C23H28O4F(000) = 792
Mr = 368.45Dx = 1.253 Mg m3
Monoclinic, P2/nCu Kα radiation, λ = 1.54178 Å
a = 15.4741 (5) ÅCell parameters from 9361 reflections
b = 5.0224 (2) Åθ = 3.5–72.4°
c = 25.5180 (9) ŵ = 0.68 mm1
β = 99.858 (2)°T = 150 K
V = 1953.90 (12) Å3Plate, colourless
Z = 40.37 × 0.27 × 0.08 mm
Data collection top
Bruker D8 VENTURE PHOTON 100 CMOS
diffractometer
3756 independent reflections
Radiation source: INCOATEC IµS micro–focus source3049 reflections with I > 2σ(I)
Mirror monochromatorRint = 0.033
Detector resolution: 10.4167 pixels mm-1θmax = 72.4°, θmin = 3.1°
ω scansh = 1918
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 56
Tmin = 0.79, Tmax = 0.95l = 3129
13935 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.041All H-atom parameters refined
wR(F2) = 0.109 w = 1/[σ2(Fo2) + (0.0537P)2 + 0.5337P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
3756 reflectionsΔρmax = 0.19 e Å3
358 parametersΔρmin = 0.23 e Å3
0 restraintsExtinction correction: SHELXL2018 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: dualExtinction coefficient: 0.0071 (4)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds 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 > 2sigma(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
xyzUiso*/Ueq
O10.82230 (6)0.27068 (18)0.30688 (3)0.0222 (2)
O20.79368 (6)0.06905 (18)0.37794 (4)0.0249 (2)
O30.32386 (6)0.45366 (18)0.30591 (3)0.0223 (2)
O40.29863 (6)0.12078 (19)0.37925 (4)0.0258 (2)
C10.89151 (8)0.1081 (2)0.32631 (5)0.0194 (3)
C20.87636 (8)0.0744 (2)0.36573 (5)0.0203 (3)
C30.94260 (9)0.2442 (3)0.38859 (5)0.0229 (3)
H30.9308 (10)0.372 (3)0.4158 (6)0.026 (4)*
C41.02517 (8)0.2399 (3)0.37294 (5)0.0227 (3)
C51.03861 (8)0.0650 (3)0.33324 (5)0.0234 (3)
H51.0965 (11)0.061 (3)0.3204 (6)0.028 (4)*
C60.97202 (8)0.1084 (3)0.30986 (5)0.0226 (3)
H60.9834 (10)0.232 (3)0.2825 (6)0.028 (4)*
C70.83297 (8)0.4437 (3)0.26374 (5)0.0219 (3)
H7A0.8849 (10)0.562 (3)0.2749 (6)0.023 (4)*
H7B0.8441 (10)0.334 (3)0.2325 (6)0.025 (4)*
C80.7500000.6078 (4)0.2500000.0224 (4)
H8B0.7581 (11)0.722 (3)0.2188 (6)0.033 (4)*
C90.77076 (10)0.2853 (3)0.40922 (6)0.0289 (3)
H9A0.8027 (11)0.277 (3)0.4452 (7)0.034 (4)*
H9B0.7090 (11)0.260 (3)0.4097 (6)0.028 (4)*
H9C0.7809 (11)0.458 (4)0.3922 (7)0.036 (4)*
C101.09695 (9)0.4256 (3)0.39847 (6)0.0280 (3)
H10A1.1474 (11)0.420 (3)0.3779 (6)0.035 (4)*
H10B1.0731 (12)0.613 (4)0.3959 (7)0.040 (5)*
C111.13272 (9)0.3754 (3)0.45635 (6)0.0298 (3)
H111.1823 (13)0.494 (4)0.4714 (7)0.052 (5)*
C121.10801 (11)0.1937 (3)0.48750 (6)0.0355 (4)
H12A1.1352 (12)0.181 (4)0.5248 (7)0.044 (5)*
H12B1.0621 (13)0.067 (4)0.4757 (7)0.047 (5)*
C130.39264 (8)0.2882 (2)0.32379 (5)0.0198 (3)
C140.37979 (8)0.1110 (2)0.36473 (5)0.0204 (3)
C150.44651 (9)0.0598 (3)0.38657 (5)0.0230 (3)
H150.4371 (11)0.180 (3)0.4150 (6)0.032 (4)*
C160.52658 (8)0.0646 (3)0.36808 (5)0.0229 (3)
C170.53771 (8)0.1037 (3)0.32686 (5)0.0235 (3)
H170.5958 (10)0.104 (3)0.3123 (6)0.026 (4)*
C180.47108 (8)0.2800 (3)0.30487 (5)0.0224 (3)
H180.4801 (10)0.400 (3)0.2759 (6)0.023 (4)*
C190.33292 (8)0.6261 (3)0.26230 (5)0.0213 (3)
H19A0.3426 (10)0.514 (3)0.2309 (6)0.023 (4)*
H19B0.3849 (10)0.743 (3)0.2722 (6)0.026 (4)*
C200.2500000.7913 (4)0.2500000.0223 (4)
H20B0.2441 (11)0.908 (3)0.2806 (6)0.031 (4)*
C210.27648 (10)0.0984 (3)0.41011 (6)0.0289 (3)
H21A0.2830 (11)0.273 (3)0.3913 (6)0.034 (4)*
H21B0.2159 (12)0.073 (3)0.4127 (6)0.036 (4)*
H21C0.3109 (11)0.096 (3)0.4452 (7)0.033 (4)*
C220.59762 (9)0.2578 (3)0.39229 (6)0.0275 (3)
H22A0.5774 (11)0.442 (4)0.3845 (7)0.037 (4)*
H22B0.6510 (11)0.225 (3)0.3753 (6)0.034 (4)*
C230.62171 (9)0.2341 (3)0.45158 (6)0.0300 (3)
H230.6524 (13)0.064 (4)0.4645 (7)0.050 (5)*
C240.60596 (11)0.4141 (3)0.48616 (7)0.0386 (4)
H24A0.5776 (13)0.581 (4)0.4740 (8)0.051 (5)*
H24B0.6230 (13)0.389 (4)0.5240 (8)0.050 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0208 (4)0.0227 (5)0.0230 (5)0.0028 (4)0.0034 (3)0.0050 (4)
O20.0209 (5)0.0269 (5)0.0276 (5)0.0002 (4)0.0063 (4)0.0056 (4)
O30.0212 (4)0.0223 (5)0.0232 (5)0.0035 (4)0.0032 (3)0.0049 (4)
O40.0225 (5)0.0274 (5)0.0289 (5)0.0031 (4)0.0084 (4)0.0061 (4)
C10.0191 (6)0.0183 (6)0.0197 (6)0.0008 (5)0.0002 (5)0.0022 (5)
C20.0200 (6)0.0215 (6)0.0193 (6)0.0012 (5)0.0031 (5)0.0022 (5)
C30.0256 (7)0.0208 (6)0.0213 (6)0.0009 (5)0.0010 (5)0.0006 (5)
C40.0221 (6)0.0215 (6)0.0224 (6)0.0019 (5)0.0015 (5)0.0046 (5)
C50.0196 (6)0.0265 (7)0.0240 (6)0.0004 (5)0.0033 (5)0.0045 (6)
C60.0238 (6)0.0224 (6)0.0216 (6)0.0016 (5)0.0041 (5)0.0002 (5)
C70.0238 (7)0.0203 (6)0.0209 (6)0.0012 (5)0.0023 (5)0.0026 (5)
C80.0247 (9)0.0188 (8)0.0223 (9)0.0000.0001 (7)0.000
C90.0293 (7)0.0278 (7)0.0314 (8)0.0045 (6)0.0100 (6)0.0045 (6)
C100.0265 (7)0.0263 (7)0.0293 (7)0.0065 (6)0.0006 (6)0.0028 (6)
C110.0276 (7)0.0308 (7)0.0285 (7)0.0026 (6)0.0015 (5)0.0040 (6)
C120.0367 (8)0.0419 (9)0.0258 (8)0.0008 (7)0.0007 (6)0.0021 (7)
C130.0207 (6)0.0174 (6)0.0199 (6)0.0013 (5)0.0000 (5)0.0022 (5)
C140.0197 (6)0.0210 (6)0.0203 (6)0.0007 (5)0.0033 (5)0.0027 (5)
C150.0248 (6)0.0221 (6)0.0212 (6)0.0019 (5)0.0013 (5)0.0013 (5)
C160.0227 (6)0.0219 (6)0.0222 (6)0.0013 (5)0.0015 (5)0.0052 (5)
C170.0209 (6)0.0240 (6)0.0254 (7)0.0008 (5)0.0032 (5)0.0048 (5)
C180.0227 (6)0.0217 (6)0.0225 (6)0.0020 (5)0.0033 (5)0.0004 (5)
C190.0226 (6)0.0204 (6)0.0206 (6)0.0004 (5)0.0026 (5)0.0027 (5)
C200.0249 (9)0.0181 (8)0.0224 (9)0.0000.0001 (7)0.000
C210.0297 (7)0.0280 (7)0.0308 (8)0.0009 (6)0.0104 (6)0.0053 (6)
C220.0253 (7)0.0252 (7)0.0295 (7)0.0055 (6)0.0019 (5)0.0036 (6)
C230.0282 (7)0.0280 (7)0.0311 (7)0.0040 (6)0.0029 (6)0.0007 (6)
C240.0411 (9)0.0364 (9)0.0381 (9)0.0078 (7)0.0059 (7)0.0063 (7)
Geometric parameters (Å, º) top
O1—C11.3704 (15)C11—C121.310 (2)
O1—C71.4342 (15)C11—H110.99 (2)
O2—C21.3679 (15)C12—H12A0.975 (19)
O2—C91.4280 (16)C12—H12B0.96 (2)
O3—C131.3658 (15)C13—C181.3816 (18)
O3—C191.4359 (15)C13—C141.4121 (17)
O4—C141.3697 (15)C14—C151.3840 (18)
O4—C211.4289 (16)C15—C161.3995 (18)
C1—C61.3812 (18)C15—H150.974 (17)
C1—C21.4098 (17)C16—C171.3828 (19)
C2—C31.3831 (19)C16—C221.5162 (18)
C3—C41.4025 (18)C17—C181.4015 (19)
C3—H30.984 (16)C17—H171.030 (15)
C4—C51.3833 (19)C18—H180.984 (16)
C4—C101.5099 (18)C19—C201.5148 (16)
C5—C61.4021 (19)C19—H19A1.012 (15)
C5—H51.005 (16)C19—H19B0.992 (16)
C6—H60.972 (16)C20—H20B0.993 (16)
C7—C81.5154 (16)C20—H20Bii0.993 (16)
C7—H7A1.003 (16)C21—H21A1.013 (17)
C7—H7B1.007 (15)C21—H21B0.960 (18)
C8—H8B1.007 (16)C21—H21C0.961 (17)
C8—H8Bi1.007 (16)C22—C231.499 (2)
C9—H9A0.967 (17)C22—H22A0.984 (18)
C9—H9B0.966 (17)C22—H22B1.010 (17)
C9—H9C0.993 (18)C23—C241.315 (2)
C10—C111.507 (2)C23—H231.00 (2)
C10—H10A1.014 (17)C24—H24A0.97 (2)
C10—H10B1.008 (18)C24—H24B0.97 (2)
O1···O22.5827 (13)C14···H20Biii2.918 (15)
O2···O12.5827 (13)C15···H21A2.768 (17)
O3···O42.5885 (13)C15···H21C2.784 (17)
O4···O32.5885 (13)C17···H22Avi2.727 (19)
O1···H9Ciii2.736 (18)C18···H22Avi2.764 (18)
O1···H7Bi2.618 (16)C18···H19A2.759 (15)
O2···H12Aiv2.831 (18)C18···H19B2.739 (15)
O2···H22B2.647 (17)C19···H182.514 (16)
O2···H8Bv2.676 (15)C21···H152.501 (16)
O3···H21Avi2.739 (15)C23···H152.862 (16)
O3···H19Aii2.604 (16)H3···H9C2.33 (2)
O4···H24Bvii2.89 (2)H3···H9A2.29 (2)
O4···H20Biii2.732 (15)H5···H10A2.37 (2)
C2···C7vi3.533 (2)H6···H7A2.24 (2)
C3···C123.282 (2)H6···H7B2.37 (2)
C6···C10iii3.582 (2)H6···H18viii2.50 (2)
C14···C19iii3.555 (2)H9A···H11ix2.40 (2)
C18···C22vi3.564 (2)H9A···H12Aiv2.56 (3)
C2···H8Bv2.914 (16)H9B···H22Avi2.52 (2)
C2···H7Avi2.971 (15)H9B···H232.41 (2)
C3···H9C2.739 (18)H9C···H22Bvi2.54 (2)
C3···H12B2.783 (19)H10A···H21Ax2.58 (2)
C3···H9A2.806 (17)H12B···H12Biv2.55 (3)
C4···H12B2.728 (18)H15···H21A2.40 (2)
C5···H10Biii2.775 (19)H15···H21C2.26 (2)
C6···H7A2.719 (15)H17···H22B2.36 (2)
C6···H7B2.786 (15)H18···H19A2.31 (2)
C6···H10Biii2.837 (18)H18···H19B2.26 (2)
C7···H62.529 (16)H21C···H23vii2.41 (2)
C9···H32.492 (16)H22A···H24A2.39 (3)
C1—O1—C7116.96 (10)C11—C12—H12B123.1 (11)
C2—O2—C9116.34 (10)H12A—C12—H12B115.9 (15)
C13—O3—C19116.88 (10)O3—C13—C18125.61 (11)
C14—O4—C21116.03 (10)O3—C13—C14115.48 (11)
O1—C1—C6125.38 (11)C18—C13—C14118.90 (11)
O1—C1—C2115.50 (11)O4—C14—C15124.66 (12)
C6—C1—C2119.12 (11)O4—C14—C13115.42 (11)
O2—C2—C3124.79 (12)C15—C14—C13119.91 (12)
O2—C2—C1115.21 (11)C14—C15—C16121.15 (12)
C3—C2—C1119.99 (12)C14—C15—H15119.3 (10)
C2—C3—C4121.06 (12)C16—C15—H15119.6 (10)
C2—C3—H3119.0 (9)C17—C16—C15118.61 (12)
C4—C3—H3119.9 (9)C17—C16—C22121.67 (12)
C5—C4—C3118.47 (12)C15—C16—C22119.70 (12)
C5—C4—C10121.09 (12)C16—C17—C18120.79 (12)
C3—C4—C10120.43 (12)C16—C17—H17120.3 (8)
C4—C5—C6120.97 (12)C18—C17—H17118.9 (9)
C4—C5—H5120.3 (9)C13—C18—C17120.59 (12)
C6—C5—H5118.7 (9)C13—C18—H18119.4 (9)
C1—C6—C5120.34 (12)C17—C18—H18120.0 (9)
C1—C6—H6120.2 (9)O3—C19—C20107.42 (9)
C5—C6—H6119.4 (9)O3—C19—H19A109.0 (9)
O1—C7—C8107.63 (9)C20—C19—H19A112.1 (8)
O1—C7—H7A109.5 (8)O3—C19—H19B109.9 (9)
C8—C7—H7A110.4 (9)C20—C19—H19B110.6 (9)
O1—C7—H7B109.4 (9)H19A—C19—H19B107.9 (12)
C8—C7—H7B111.6 (9)C19—C20—C19ii113.61 (15)
H7A—C7—H7B108.2 (12)C19—C20—H20B110.4 (9)
C7—C8—C7i114.11 (15)C19ii—C20—H20B107.3 (9)
C7—C8—H8B106.1 (9)C19—C20—H20Bii107.3 (9)
C7i—C8—H8B110.0 (9)C19ii—C20—H20Bii110.4 (9)
C7—C8—H8Bi110.0 (9)H20B—C20—H20Bii107.6 (18)
C7i—C8—H8Bi106.1 (9)O4—C21—H21A110.7 (9)
H8B—C8—H8Bi110.5 (18)O4—C21—H21B105.3 (10)
O2—C9—H9A111.2 (10)H21A—C21—H21B109.0 (14)
O2—C9—H9B104.5 (9)O4—C21—H21C111.0 (10)
H9A—C9—H9B109.1 (13)H21A—C21—H21C111.5 (14)
O2—C9—H9C110.3 (10)H21B—C21—H21C109.1 (13)
H9A—C9—H9C111.2 (14)C23—C22—C16113.46 (11)
H9B—C9—H9C110.5 (13)C23—C22—H22A107.1 (10)
C11—C10—C4116.06 (12)C16—C22—H22A109.6 (10)
C11—C10—H10A108.5 (9)C23—C22—H22B109.9 (9)
C4—C10—H10A109.5 (10)C16—C22—H22B108.1 (10)
C11—C10—H10B106.7 (10)H22A—C22—H22B108.7 (14)
C4—C10—H10B108.3 (10)C24—C23—C22125.43 (15)
H10A—C10—H10B107.5 (14)C24—C23—H23119.7 (11)
C12—C11—C10127.94 (14)C22—C23—H23114.8 (11)
C12—C11—H11118.0 (11)C23—C24—H24A120.3 (11)
C10—C11—H11114.0 (11)C23—C24—H24B122.2 (12)
C11—C12—H12A121.0 (11)H24A—C24—H24B117.5 (17)
C7—O1—C1—C63.97 (17)C19—O3—C13—C182.61 (18)
C7—O1—C1—C2175.08 (10)C19—O3—C13—C14176.67 (10)
C9—O2—C2—C311.70 (18)C21—O4—C14—C1514.30 (18)
C9—O2—C2—C1167.55 (11)C21—O4—C14—C13164.57 (11)
O1—C1—C2—O21.88 (16)O3—C13—C14—O42.86 (16)
C6—C1—C2—O2177.24 (11)C18—C13—C14—O4176.47 (11)
O1—C1—C2—C3178.83 (11)O3—C13—C14—C15178.22 (11)
C6—C1—C2—C32.05 (18)C18—C13—C14—C152.45 (18)
O2—C2—C3—C4178.74 (12)O4—C14—C15—C16177.52 (12)
C1—C2—C3—C40.48 (19)C13—C14—C15—C161.29 (19)
C2—C3—C4—C51.21 (19)C14—C15—C16—C170.69 (19)
C2—C3—C4—C10179.70 (12)C14—C15—C16—C22178.93 (12)
C3—C4—C5—C61.35 (19)C15—C16—C17—C181.52 (19)
C10—C4—C5—C6179.57 (12)C22—C16—C17—C18179.71 (12)
O1—C1—C6—C5179.06 (11)O3—C13—C18—C17179.10 (12)
C2—C1—C6—C51.92 (19)C14—C13—C18—C171.65 (19)
C4—C5—C6—C10.22 (19)C16—C17—C18—C130.34 (19)
C1—O1—C7—C8178.57 (10)C13—O3—C19—C20179.34 (10)
O1—C7—C8—C7i56.52 (7)O3—C19—C20—C19ii56.61 (7)
C5—C4—C10—C11113.66 (15)C17—C16—C22—C23126.83 (14)
C3—C4—C10—C1167.28 (17)C15—C16—C22—C2355.00 (17)
C4—C10—C11—C121.4 (2)C16—C22—C23—C24111.83 (17)
Symmetry codes: (i) x+3/2, y, z+1/2; (ii) x+1/2, y, z+1/2; (iii) x, y1, z; (iv) x+2, y, z+1; (v) x+3/2, y+1, z+1/2; (vi) x, y+1, z; (vii) x+1, y, z+1; (viii) x+3/2, y1, z+1/2; (ix) x+2, y+1, z+1; (x) x+1, y+1, z.
Hydrogen-bond geometry (Å, º) top
Cg1 and Cg2 are the centroids of benzene rings A (C1–C6) and B (C13–C18), respectively.
D—H···AD—HH···AD···AD—H···A
C7—H7A···Cg1iii1.003 (16)2.759 (15)3.6170 (15)144.1 (12)
C19—H19B···Cg2vi0.992 (16)2.739 (15)3.5816 (15)143.0 (11)
Symmetry codes: (iii) x, y1, z; (vi) x, y+1, z.
Comparison of selected bond lengths and angles (Å, °) in the experinentally determined and computed molecular structures top
Bonds/anglesX-ray (this study)B3LYP/6-311G(d,p)
O1—C11.3704 (15)1.38958
O1—C71.4342 (15)1.46082
O2—C21.3679 (15)1.39236
O2—C91.4280 (16)1.44976
O3—C131.3658 (15)1.39978
O3—C191.4359 (15)1.47837
O4—C141.3697 (15)1.39894
O4—C211.4289 (16)1.45321
C1—O1—C7116.96 (10)118.14221
C2—O2—C9116.34 (10)117.63310
C13—O3—C19116.88 (10)117.32223
C14—O4—C21116.03 (10)117.85841
O1—C1—C6125.38 (11)124.87388
O1—C1—C2115.50 (11)116.13060
C6—C1—C2119.12 (11)118.99394
O2—C2—C3124.79 (12)124.29736
O2—C2—C1115.21 (11)115.78966
Calculated energies and other calculated data for (I) top
Total Energy, TE (eV)-32557,8422
EHOMO (eV)-5.4058
ELUMO (eV)-0.1807
Gap, ΔE (eV)5.2251
Dipole moment, µ (Debye)2.8076
Ionization potential, I (eV)5.4058
Electron affinity, A0.1807
Electronegativity, χ2.7932
Hardness, η2.6126
Electrophilicity index ,ω1.4932
Softness, σ0.3828
Fraction of electron transferred, ΔN0.8051
 

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