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The single crystal of the title compound, C8H8, was obtained by in situ crystallization. The torsion angle between the phenyl ring and the vinyl group is 7.82 (17)°. The double-bond length in the vinyl group is 1.3245 (16) Å, which is slightly shorter than a normal C=C double bond.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801019237/ob6089sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801019237/ob6089Isup2.hkl
Contains datablock I

CCDC reference: 177214

Key indicators

  • Single-crystal X-ray study
  • T = 83 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.039
  • wR factor = 0.099
  • Data-to-parameter ratio = 13.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: TEXSAN (Rigaku, 1999); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1998); software used to prepare material for publication: SHELXL97.

styrene top
Crystal data top
C8H8Dx = 1.119 Mg m3
Mr = 104.14Melting point: 242.5 K
Orthorhombic, PbcnMo Kα radiation, λ = 0.71069 Å
a = 15.6757 (12) ÅCell parameters from 11393 reflections
b = 10.4805 (8) Åθ = 3.6–27.5°
c = 7.5277 (6) ŵ = 0.06 mm1
V = 1236.72 (17) Å3T = 83 K
Z = 8Cylindrical, colorless
F(000) = 4480.3 × 0.3 × 0.3 mm
Data collection top
Rigaku R-AXIS RAPID Imaging Plate
diffractometer
1255 reflections with I > 2σ(I)
Radiation source: Rigaku ratating anode Ultrax18Rint = 0.059
Graphite monochromatorθmax = 27.5°, θmin = 3.6°
Detector resolution: 10 pixels mm-1h = 1920
Oscillation Photograph scansk = 1312
11393 measured reflectionsl = 99
1417 independent reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.039Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099All H-atom parameters refined
S = 1.04 w = 1/[σ2(Fo2) + (0.0404P)2 + 0.3865P]
where P = (Fo2 + 2Fc2)/3
1417 reflections(Δ/σ)max < 0.001
105 parametersΔρmax = 0.19 e Å3
0 restraintsΔρmin = 0.18 e Å3
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.

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
xyzUiso*/Ueq
C10.26525 (6)0.14911 (9)0.43547 (12)0.0207 (2)
C20.29626 (7)0.05101 (10)0.54433 (13)0.0223 (2)
H20.2578 (8)0.0165 (13)0.5869 (16)0.027 (3)*
C30.38153 (7)0.04777 (10)0.59374 (13)0.0240 (2)
H30.4012 (8)0.0209 (13)0.6708 (18)0.032 (3)*
C40.43785 (7)0.14117 (10)0.53422 (13)0.0246 (3)
H40.5000 (9)0.1371 (12)0.5685 (17)0.032 (3)*
C50.40803 (7)0.23798 (10)0.42473 (13)0.0243 (2)
H50.4473 (8)0.3053 (13)0.3816 (17)0.030 (3)*
C60.32249 (7)0.24176 (10)0.37636 (13)0.0228 (2)
H60.3008 (8)0.3108 (12)0.2991 (17)0.030 (3)*
C70.17514 (6)0.15764 (11)0.38098 (13)0.0249 (3)
H70.1623 (8)0.2238 (13)0.2928 (19)0.037 (4)*
C80.11121 (7)0.08637 (11)0.43922 (15)0.0302 (3)
H8A0.1176 (9)0.0218 (15)0.530 (2)0.042 (4)*
H8B0.0527 (10)0.1014 (13)0.3947 (19)0.042 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0229 (5)0.0243 (5)0.0150 (4)0.0031 (4)0.0006 (3)0.0023 (3)
C20.0258 (5)0.0233 (5)0.0177 (4)0.0027 (4)0.0018 (4)0.0000 (4)
C30.0274 (5)0.0261 (5)0.0185 (5)0.0078 (4)0.0002 (4)0.0008 (4)
C40.0224 (5)0.0310 (6)0.0205 (5)0.0055 (4)0.0000 (4)0.0051 (4)
C50.0251 (5)0.0271 (5)0.0206 (5)0.0016 (4)0.0030 (4)0.0031 (4)
C60.0265 (5)0.0244 (5)0.0175 (5)0.0029 (4)0.0007 (4)0.0012 (4)
C70.0247 (5)0.0288 (6)0.0212 (5)0.0047 (4)0.0023 (4)0.0000 (4)
C80.0248 (5)0.0336 (6)0.0322 (6)0.0016 (4)0.0018 (4)0.0033 (5)
Geometric parameters (Å, º) top
C1—C61.3951 (14)C4—H41.008 (14)
C1—C21.4017 (14)C5—C61.3901 (14)
C1—C71.4737 (14)C5—H50.991 (13)
C2—C31.3878 (14)C6—H60.989 (13)
C2—H20.984 (13)C7—C81.3245 (16)
C3—C41.3922 (16)C7—H70.980 (14)
C3—H30.974 (14)C8—H8A0.968 (16)
C4—C51.3882 (15)C8—H8B0.989 (15)
C6—C1—C2118.29 (9)C4—C5—C6120.07 (10)
C6—C1—C7119.05 (9)C4—C5—H5120.4 (7)
C2—C1—C7122.66 (9)C6—C5—H5119.5 (7)
C3—C2—C1120.57 (10)C5—C6—C1121.14 (10)
C3—C2—H2119.0 (7)C5—C6—H6120.5 (7)
C1—C2—H2120.4 (7)C1—C6—H6118.4 (7)
C2—C3—C4120.48 (9)C8—C7—C1126.79 (10)
C2—C3—H3118.9 (7)C8—C7—H7117.8 (8)
C4—C3—H3120.7 (7)C1—C7—H7115.4 (8)
C5—C4—C3119.44 (10)C7—C8—H8A123.3 (9)
C5—C4—H4120.5 (8)C7—C8—H8B119.9 (8)
C3—C4—H4120.0 (7)H8A—C8—H8B116.6 (12)
C6—C1—C2—C30.95 (14)C4—C5—C6—C10.25 (15)
C7—C1—C2—C3179.29 (9)C2—C1—C6—C50.46 (14)
C1—C2—C3—C40.74 (15)C7—C1—C6—C5179.77 (9)
C2—C3—C4—C50.02 (15)C6—C1—C7—C8172.42 (11)
C3—C4—C5—C60.47 (15)C2—C1—C7—C87.82 (17)
 

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