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The title compound, C22H16N2S2, has one and a half mol­ecules in the asymmetric unit. Each mol­ecule has a twist conformation and distorted C2v symmetry. The supramolecular structure of the title compound is defined by C—H...N, π–π stacking and C—H...π interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803026710/bt6387sup1.cif
Contains datablocks glonal, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803026710/bt6387Isup2.hkl
Contains datablock I

CCDC reference: 232138

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.040
  • wR factor = 0.060
  • Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C1 - C8 = 7.58 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C16 - C17 = 7.59 su
Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.733 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.74 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C2 - C3 = 5.16 su PLAT230_ALERT_2_C Hirshfeld Test Diff for S3 - C27 = 6.73 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C23 - C24 = 6.16 su PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... S1 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... S2 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... S3 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C12 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C27 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C30 PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C8 = 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C2 - C3 = 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C23 - C24 = 1.44 Ang.
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: WinGX (Farrugia, 1997) and PARST (Nardelli, 1995).

4,5-Bis(4-methylphenylsulfanyl)phthalonitrile top
Crystal data top
C22H16N2S2F(000) = 2328
Mr = 372.49Dx = 1.289 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 7445 reflections
a = 27.347 (3) Åθ = 1.6–24.6°
b = 15.4675 (10) ŵ = 0.29 mm1
c = 15.5745 (17) ÅT = 293 K
β = 119.093 (7)°Tablet, colorless
V = 5756.7 (9) Å30.38 × 0.28 × 0.17 mm
Z = 12
Data collection top
Stoe IPDS-II
diffractometer
5661 independent reflections
Radiation source: fine-focus sealed tube2308 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.089
Detector resolution: 6.67 pixels mm-1θmax = 26.0°, θmin = 1.6°
rotation method scansh = 3333
Absorption correction: integration
(X-RED; Stoe & Cie, 2002)
k = 1919
Tmin = 0.917, Tmax = 0.952l = 1919
20063 measured 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)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.060H-atom parameters constrained
S = 0.73 w = 1/[σ2(Fo2) + (0.0153P)2]
where P = (Fo2 + 2Fc2)/3
5661 reflections(Δ/σ)max = 0.001
355 parametersΔρmax = 0.12 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*/UeqOcc. (<1)
N30.08145 (9)0.22183 (16)0.81204 (18)0.0670 (7)
C230.05875 (11)0.15712 (19)0.79518 (19)0.0493 (7)
S10.25002 (3)0.30062 (5)1.22057 (5)0.0673 (2)
S20.12872 (3)0.33637 (5)1.06434 (6)0.0691 (2)
S30.06256 (4)0.18077 (5)0.79523 (6)0.0852 (3)
C50.18203 (10)0.35457 (16)1.03346 (18)0.0434 (7)
C40.17093 (10)0.38353 (15)0.94176 (19)0.0477 (7)
H40.13410.39420.89410.057*
C80.26875 (10)0.37842 (15)0.99033 (19)0.0415 (6)
C30.21357 (11)0.39699 (15)0.91958 (18)0.0431 (6)
C90.32236 (10)0.3219 (2)1.29693 (17)0.0470 (7)
C60.23728 (10)0.33732 (15)1.10482 (16)0.0418 (6)
C250.05779 (11)0.00157 (17)0.79429 (18)0.0527 (7)
H250.09660.00130.82410.063*
C120.43509 (11)0.3532 (2)1.42672 (19)0.0573 (8)
C240.02914 (9)0.07593 (16)0.77252 (18)0.0445 (6)
C70.27981 (10)0.34792 (15)1.08125 (18)0.0472 (7)
H70.31640.33421.12760.057*
C10.31370 (11)0.39155 (17)0.96823 (19)0.0528 (8)
C280.16218 (13)0.14520 (18)0.9566 (2)0.0681 (9)
H280.14240.14800.99100.082*
C140.35866 (12)0.25430 (18)1.34184 (19)0.0538 (7)
H140.34570.19761.32890.065*
C270.13467 (11)0.15411 (17)0.8570 (2)0.0577 (7)
C190.01318 (12)0.5129 (2)0.8556 (2)0.0557 (8)
C200.01626 (11)0.4254 (2)0.8436 (2)0.0619 (8)
H200.04840.40150.79240.074*
C180.03449 (14)0.54625 (18)0.9335 (2)0.0594 (8)
H180.03790.60570.94360.071*
C130.41418 (12)0.2708 (2)1.4059 (2)0.0612 (8)
H130.43830.22461.43610.073*
N20.19269 (10)0.45843 (16)0.75162 (18)0.0766 (8)
C160.07413 (10)0.40498 (19)0.98176 (19)0.0457 (7)
C170.07760 (11)0.4923 (2)0.9971 (2)0.0585 (8)
H170.10900.51581.05040.070*
C110.39800 (13)0.42032 (19)1.3807 (2)0.0638 (8)
H110.41120.47691.39300.077*
C20.20175 (11)0.43074 (17)0.8256 (2)0.0510 (7)
C260.02962 (10)0.07960 (17)0.77242 (19)0.0545 (7)
N10.34896 (11)0.40161 (16)0.95095 (19)0.0826 (8)
C100.34211 (12)0.40571 (19)1.3172 (2)0.0581 (8)
H100.31780.45201.28810.070*
C210.02649 (12)0.37119 (18)0.9045 (2)0.0558 (8)
H210.02320.31180.89350.067*
C320.16432 (17)0.1489 (2)0.8067 (2)0.0865 (10)
H320.14620.15490.73870.104*
C310.22104 (19)0.1346 (2)0.8581 (3)0.0943 (12)
H310.24070.12970.82350.113*
C290.21921 (13)0.13203 (18)1.0065 (2)0.0706 (9)
H290.23740.12621.07450.085*
C300.24958 (14)0.12737 (17)0.9581 (3)0.0717 (9)
C220.05986 (12)0.5717 (2)0.7863 (2)0.0859 (10)
H22A0.05410.62860.81410.129*0.50
H22B0.09500.54950.77620.129*0.50
H22C0.06010.57430.72450.129*0.50
H22D0.08540.53960.72910.129*0.50
H22E0.04450.61880.76700.129*0.50
H22F0.07940.59390.81870.129*0.50
C150.49632 (12)0.3696 (2)1.4969 (2)0.0973 (11)
H15A0.50080.42621.52500.146*0.50
H15B0.51710.36601.46200.146*0.50
H15C0.51000.32711.54830.146*0.50
H15D0.51780.32001.49850.146*0.50
H15E0.50150.38021.56150.146*0.50
H15F0.50860.41911.47530.146*0.50
C330.31242 (13)0.1167 (2)1.0136 (3)0.1222 (15)
H33A0.32720.12440.96940.183*0.50
H33B0.32840.15911.06510.183*0.50
H33C0.32160.05981.04180.183*0.50
H33D0.32430.10451.08140.183*0.50
H33E0.32300.06980.98580.183*0.50
H33F0.32990.16911.00910.183*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N30.0521 (16)0.0615 (17)0.0859 (19)0.0059 (14)0.0323 (15)0.0099 (16)
C230.0393 (16)0.0526 (19)0.0556 (19)0.0082 (16)0.0227 (15)0.0020 (18)
S10.0519 (5)0.1001 (7)0.0479 (5)0.0069 (5)0.0227 (4)0.0175 (5)
S20.0480 (5)0.0929 (6)0.0759 (5)0.0128 (5)0.0376 (4)0.0274 (5)
S30.0803 (6)0.0506 (5)0.0908 (7)0.0126 (5)0.0149 (5)0.0055 (5)
C50.0419 (17)0.0466 (17)0.0449 (17)0.0007 (14)0.0236 (15)0.0008 (14)
C40.0376 (16)0.0532 (18)0.0442 (17)0.0039 (13)0.0135 (14)0.0026 (14)
C80.0377 (16)0.0436 (17)0.0478 (17)0.0024 (13)0.0244 (15)0.0019 (14)
C30.0461 (17)0.0451 (17)0.0389 (16)0.0040 (14)0.0213 (15)0.0027 (14)
C90.0473 (17)0.0571 (19)0.0341 (16)0.0029 (17)0.0179 (14)0.0039 (16)
C60.0392 (16)0.0489 (17)0.0346 (14)0.0000 (14)0.0158 (14)0.0036 (13)
C250.0463 (16)0.0522 (19)0.0524 (18)0.0053 (17)0.0184 (15)0.0036 (16)
C120.0491 (19)0.076 (2)0.0425 (18)0.001 (2)0.0192 (16)0.0053 (18)
C240.0472 (15)0.0413 (16)0.0455 (18)0.0012 (13)0.0229 (16)0.0031 (15)
C70.0366 (15)0.0571 (18)0.0442 (17)0.0053 (14)0.0167 (13)0.0094 (15)
C10.0528 (19)0.056 (2)0.0499 (18)0.0073 (16)0.0251 (17)0.0084 (15)
C280.069 (2)0.090 (2)0.056 (2)0.007 (2)0.0378 (19)0.0080 (19)
C140.062 (2)0.0520 (19)0.0457 (18)0.0010 (17)0.0250 (17)0.0021 (16)
C270.065 (2)0.0493 (18)0.055 (2)0.0148 (16)0.0259 (17)0.0006 (16)
C190.056 (2)0.071 (2)0.055 (2)0.0114 (19)0.0383 (18)0.0034 (19)
C200.0417 (19)0.080 (2)0.056 (2)0.0005 (19)0.0179 (17)0.0137 (19)
C180.073 (2)0.0468 (18)0.067 (2)0.0048 (19)0.041 (2)0.0080 (18)
C130.055 (2)0.070 (2)0.0505 (19)0.0155 (18)0.0189 (18)0.0120 (18)
N20.091 (2)0.086 (2)0.0539 (17)0.0120 (15)0.0361 (16)0.0162 (15)
C160.0381 (17)0.0518 (19)0.0558 (19)0.0007 (15)0.0296 (16)0.0028 (16)
C170.0477 (19)0.075 (2)0.0528 (18)0.0146 (18)0.0247 (16)0.0135 (19)
C110.070 (2)0.054 (2)0.066 (2)0.0078 (19)0.032 (2)0.0105 (18)
C20.0510 (18)0.0495 (19)0.051 (2)0.0041 (15)0.0238 (17)0.0023 (16)
C260.0671 (18)0.0438 (16)0.0445 (18)0.0073 (14)0.0208 (17)0.0035 (15)
N10.0729 (18)0.096 (2)0.104 (2)0.0063 (16)0.0622 (18)0.0210 (17)
C100.056 (2)0.056 (2)0.0568 (19)0.0113 (17)0.0235 (17)0.0077 (17)
C210.0519 (19)0.0524 (19)0.068 (2)0.0064 (17)0.0334 (18)0.0156 (17)
C320.121 (3)0.089 (3)0.062 (2)0.026 (3)0.055 (2)0.002 (2)
C310.116 (3)0.087 (3)0.129 (4)0.009 (3)0.099 (3)0.005 (3)
C290.068 (2)0.081 (2)0.061 (2)0.0042 (18)0.030 (2)0.0018 (17)
C300.079 (2)0.0382 (18)0.113 (3)0.0066 (17)0.059 (3)0.002 (2)
C220.077 (2)0.110 (3)0.075 (2)0.033 (2)0.040 (2)0.023 (2)
C150.063 (2)0.126 (3)0.077 (2)0.007 (2)0.013 (2)0.017 (2)
C330.078 (3)0.080 (3)0.222 (5)0.013 (2)0.083 (3)0.034 (3)
Geometric parameters (Å, º) top
N3—C231.139 (3)C20—H200.9300
C23—C241.442 (3)C18—C171.389 (3)
S1—C61.756 (2)C18—H180.9300
S1—C91.774 (3)C13—H130.9300
S2—C51.766 (2)N2—C21.138 (3)
S2—C161.773 (3)C16—C171.367 (3)
S3—C261.754 (2)C16—C211.376 (3)
S3—C271.772 (3)C17—H170.9300
C5—C41.382 (3)C11—C101.377 (3)
C5—C61.399 (3)C11—H110.9300
C4—C31.383 (3)C26—C26i1.418 (5)
C4—H40.9300C10—H100.9300
C8—C71.379 (3)C21—H210.9300
C8—C31.399 (3)C32—C311.374 (4)
C8—C11.443 (3)C32—H320.9300
C3—C21.435 (3)C31—C301.366 (4)
C9—C141.376 (3)C31—H310.9300
C9—C101.380 (3)C29—C301.369 (4)
C6—C71.389 (3)C29—H290.9300
C25—C241.381 (3)C30—C331.511 (4)
C25—C261.382 (3)C22—H22A0.9600
C25—H250.9300C22—H22B0.9600
C12—C131.369 (3)C22—H22C0.9600
C12—C111.384 (3)C22—H22D0.9600
C12—C151.511 (4)C22—H22E0.9600
C24—C24i1.394 (4)C22—H22F0.9600
C7—H70.9300C15—H15A0.9600
C1—N11.131 (3)C15—H15B0.9600
C28—C271.362 (3)C15—H15C0.9600
C28—C291.378 (4)C15—H15D0.9600
C28—H280.9300C15—H15E0.9600
C14—C131.376 (3)C15—H15F0.9600
C14—H140.9300C33—H33A0.9600
C27—C321.377 (4)C33—H33B0.9600
C19—C201.363 (3)C33—H33C0.9600
C19—C181.378 (3)C33—H33D0.9600
C19—C221.510 (3)C33—H33E0.9600
C20—C211.375 (3)C33—H33F0.9600
N3—C23—C24179.0 (3)C31—C32—C27119.2 (3)
C6—S1—C9103.18 (11)C31—C32—H32120.4
C5—S2—C16102.86 (12)C27—C32—H32120.4
C26—S3—C27103.23 (13)C30—C31—C32122.3 (3)
C4—C5—C6119.5 (2)C30—C31—H31118.8
C4—C5—S2122.5 (2)C32—C31—H31118.8
C6—C5—S2117.97 (18)C30—C29—C28121.4 (3)
C5—C4—C3121.2 (2)C30—C29—H29119.3
C5—C4—H4119.4C28—C29—H29119.3
C3—C4—H4119.4C31—C30—C29117.4 (3)
C7—C8—C3119.5 (2)C31—C30—C33121.5 (3)
C7—C8—C1120.4 (2)C29—C30—C33121.1 (4)
C3—C8—C1120.1 (2)C19—C22—H22A109.5
C4—C3—C8119.3 (2)C19—C22—H22B109.5
C4—C3—C2120.7 (2)H22A—C22—H22B109.5
C8—C3—C2120.0 (2)C19—C22—H22C109.5
C14—C9—C10119.5 (2)H22A—C22—H22C109.5
C14—C9—S1119.5 (2)H22B—C22—H22C109.5
C10—C9—S1120.8 (2)C19—C22—H22D109.5
C7—C6—C5119.1 (2)H22A—C22—H22D141.1
C7—C6—S1122.40 (19)H22B—C22—H22D56.3
C5—C6—S1118.43 (17)H22C—C22—H22D56.3
C24—C25—C26121.0 (2)C19—C22—H22E109.5
C24—C25—H25119.5H22A—C22—H22E56.3
C26—C25—H25119.5H22B—C22—H22E141.1
C13—C12—C11117.3 (3)H22C—C22—H22E56.3
C13—C12—C15121.1 (3)H22D—C22—H22E109.5
C11—C12—C15121.6 (3)C19—C22—H22F109.5
C25—C24—C24i119.78 (14)H22A—C22—H22F56.3
C25—C24—C23120.8 (2)H22B—C22—H22F56.3
C24i—C24—C23119.44 (13)H22C—C22—H22F141.1
C8—C7—C6121.2 (2)H22D—C22—H22F109.5
C8—C7—H7119.4H22E—C22—H22F109.5
C6—C7—H7119.4C12—C15—H15A109.5
N1—C1—C8179.8 (3)C12—C15—H15B109.5
C27—C28—C29120.3 (3)H15A—C15—H15B109.5
C27—C28—H28119.9C12—C15—H15C109.5
C29—C28—H28119.9H15A—C15—H15C109.5
C13—C14—C9119.7 (3)H15B—C15—H15C109.5
C13—C14—H14120.1C12—C15—H15D109.5
C9—C14—H14120.1H15A—C15—H15D141.1
C28—C27—C32119.3 (3)H15B—C15—H15D56.3
C28—C27—S3119.7 (2)H15C—C15—H15D56.3
C32—C27—S3120.8 (3)C12—C15—H15E109.5
C20—C19—C18117.5 (3)H15A—C15—H15E56.3
C20—C19—C22121.7 (3)H15B—C15—H15E141.1
C18—C19—C22120.8 (3)H15C—C15—H15E56.3
C19—C20—C21122.4 (3)H15D—C15—H15E109.5
C19—C20—H20118.8C12—C15—H15F109.5
C21—C20—H20118.8H15A—C15—H15F56.3
C19—C18—C17121.0 (3)H15B—C15—H15F56.3
C19—C18—H18119.5H15C—C15—H15F141.1
C17—C18—H18119.5H15D—C15—H15F109.5
C12—C13—C14122.1 (3)H15E—C15—H15F109.5
C12—C13—H13119.0C30—C33—H33A109.5
C14—C13—H13119.0C30—C33—H33B109.5
C17—C16—C21118.9 (3)H33A—C33—H33B109.5
C17—C16—S2120.2 (2)C30—C33—H33C109.5
C21—C16—S2120.8 (2)H33A—C33—H33C109.5
C16—C17—C18120.4 (3)H33B—C33—H33C109.5
C16—C17—H17119.8C30—C33—H33D109.5
C18—C17—H17119.8H33A—C33—H33D141.1
C10—C11—C12121.8 (3)H33B—C33—H33D56.3
C10—C11—H11119.1H33C—C33—H33D56.3
C12—C11—H11119.1C30—C33—H33E109.5
N2—C2—C3179.2 (3)H33A—C33—H33E56.3
C25—C26—C26i119.18 (14)H33B—C33—H33E141.1
C25—C26—S3124.00 (19)H33C—C33—H33E56.3
C26i—C26—S3116.81 (9)H33D—C33—H33E109.5
C11—C10—C9119.5 (3)C30—C33—H33F109.5
C11—C10—H10120.2H33A—C33—H33F56.3
C9—C10—H10120.2H33B—C33—H33F56.3
C20—C21—C16119.8 (3)H33C—C33—H33F141.1
C20—C21—H21120.1H33D—C33—H33F109.5
C16—C21—H21120.1H33E—C33—H33F109.5
C16—S2—C5—C424.6 (2)C22—C19—C20—C21178.3 (2)
C16—S2—C5—C6156.5 (2)C20—C19—C18—C170.0 (4)
C6—C5—C4—C30.9 (4)C22—C19—C18—C17179.7 (2)
S2—C5—C4—C3179.82 (19)C11—C12—C13—C140.2 (4)
C5—C4—C3—C82.0 (4)C15—C12—C13—C14179.6 (2)
C5—C4—C3—C2177.2 (2)C9—C14—C13—C120.3 (4)
C7—C8—C3—C40.7 (4)C5—S2—C16—C1775.0 (2)
C1—C8—C3—C4179.6 (2)C5—S2—C16—C21108.4 (2)
C7—C8—C3—C2178.5 (2)C21—C16—C17—C182.3 (4)
C1—C8—C3—C21.2 (4)S2—C16—C17—C18178.92 (19)
C6—S1—C9—C14117.35 (19)C19—C18—C17—C161.9 (4)
C6—S1—C9—C1067.1 (2)C13—C12—C11—C100.6 (4)
C4—C5—C6—C71.4 (4)C15—C12—C11—C10179.6 (2)
S2—C5—C6—C7177.56 (19)C24—C25—C26—C26i0.5 (4)
C4—C5—C6—S1180.00 (18)C24—C25—C26—S3178.7 (2)
S2—C5—C6—S11.1 (3)C27—S3—C26—C254.3 (3)
C9—S1—C6—C720.3 (2)C27—S3—C26—C26i176.6 (3)
C9—S1—C6—C5161.1 (2)C12—C11—C10—C91.2 (4)
C26—C25—C24—C24i0.2 (4)C14—C9—C10—C111.1 (4)
C26—C25—C24—C23179.8 (2)S1—C9—C10—C11176.65 (19)
C3—C8—C7—C61.6 (4)C19—C20—C21—C161.1 (4)
C1—C8—C7—C6178.1 (2)C17—C16—C21—C200.8 (4)
C5—C6—C7—C82.7 (4)S2—C16—C21—C20177.48 (19)
S1—C6—C7—C8178.76 (19)C28—C27—C32—C310.1 (5)
C10—C9—C14—C130.3 (4)S3—C27—C32—C31175.0 (3)
S1—C9—C14—C13175.95 (19)C27—C32—C31—C301.5 (5)
C29—C28—C27—C320.7 (5)C27—C28—C29—C300.1 (5)
C29—C28—C27—S3174.3 (2)C32—C31—C30—C292.1 (5)
C26—S3—C27—C2888.1 (3)C32—C31—C30—C33176.5 (3)
C26—S3—C27—C3297.0 (3)C28—C29—C30—C311.2 (5)
C18—C19—C20—C211.5 (4)C28—C29—C30—C33177.4 (3)
Symmetry code: (i) x, y, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C7—H7···N3ii0.932.623.491 (3)156
C28—H28···Cg2iii0.932.633.519 (4)161
Symmetry codes: (ii) x+1/2, y+1/2, z+2; (iii) x+1/2, y+1/2, z+1.
 

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