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Both acyclic double bonds in the title mol­ecule, C15H12OS, are trans configured. Geometric parameters are in the usual ranges.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806050860/lh2263sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806050860/lh2263Isup2.hkl
Contains datablock I

CCDC reference: 633918

Key indicators

  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.038
  • wR factor = 0.104
  • Data-to-parameter ratio = 15.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT230_ALERT_2_C Hirshfeld Test Diff for C12 - C13 .. 5.72 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C13 - C14 .. 6.11 su
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97 and PLATON.

5-Phenyl-1-(2-thienyl)penta-2,4-dien-1-one top
Crystal data top
C15H12OSF(000) = 1008
Mr = 240.31Dx = 1.265 Mg m3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 10622 reflections
a = 15.5571 (12) Åθ = 3.5–25.7°
b = 10.2136 (7) ŵ = 0.24 mm1
c = 15.8883 (11) ÅT = 173 K
V = 2524.6 (3) Å3Plate, light yellow
Z = 80.42 × 0.35 × 0.22 mm
Data collection top
Stoe IPDSII two-circle
diffractometer
2353 independent reflections
Radiation source: fine-focus sealed tube2080 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
ω scansθmax = 25.6°, θmin = 3.5°
Absorption correction: multi-scan
(MULABS; Spek, 2003; Blessing, 1995)
h = 1618
Tmin = 0.909, Tmax = 0.970k = 129
10971 measured reflectionsl = 1919
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.104H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.0578P)2 + 0.7828P]
where P = (Fo2 + 2Fc2)/3
2353 reflections(Δ/σ)max = 0.001
154 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.34 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
S10.66070 (3)0.16211 (5)0.91584 (3)0.04861 (17)
O10.57493 (8)0.05502 (11)0.76410 (7)0.0453 (3)
C10.56820 (10)0.17534 (14)0.76814 (9)0.0334 (3)
C20.52324 (10)0.25270 (15)0.70330 (9)0.0351 (3)
H20.50680.34020.71560.042*
C30.50488 (9)0.20220 (15)0.62717 (9)0.0350 (3)
H30.52280.11510.61570.042*
C40.45953 (10)0.27213 (15)0.56172 (9)0.0367 (3)
H40.44170.35940.57270.044*
C50.44131 (9)0.22011 (15)0.48615 (9)0.0354 (3)
H50.46140.13370.47610.042*
C110.60708 (9)0.24782 (14)0.83888 (9)0.0324 (3)
C120.61106 (9)0.38228 (14)0.85507 (9)0.0337 (3)
H120.58540.44680.82010.040*
C130.65721 (11)0.4116 (2)0.92882 (11)0.0495 (4)
H130.66640.49800.94910.059*
C140.68715 (11)0.3026 (2)0.96780 (11)0.0560 (5)
H140.71940.30431.01860.067*
C210.39357 (9)0.28290 (15)0.41753 (9)0.0335 (3)
C220.35888 (11)0.20725 (17)0.35242 (10)0.0403 (4)
H220.36940.11560.35110.048*
C230.30928 (11)0.26437 (18)0.28960 (10)0.0460 (4)
H230.28600.21150.24600.055*
C240.29356 (11)0.39780 (18)0.29022 (11)0.0463 (4)
H240.25830.43620.24810.056*
C250.32979 (11)0.47541 (18)0.35290 (12)0.0460 (4)
H250.32030.56730.35280.055*
C260.37957 (10)0.41929 (16)0.41542 (10)0.0390 (4)
H260.40460.47330.45750.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0469 (3)0.0514 (3)0.0476 (3)0.01289 (19)0.00475 (18)0.00917 (19)
O10.0594 (7)0.0265 (6)0.0500 (7)0.0037 (5)0.0001 (5)0.0002 (5)
C10.0338 (7)0.0283 (7)0.0381 (8)0.0006 (6)0.0068 (6)0.0015 (6)
C20.0359 (8)0.0289 (7)0.0405 (8)0.0023 (6)0.0008 (6)0.0001 (6)
C30.0337 (8)0.0311 (7)0.0403 (8)0.0003 (6)0.0032 (6)0.0006 (6)
C40.0356 (8)0.0333 (8)0.0413 (8)0.0016 (6)0.0008 (6)0.0009 (6)
C50.0320 (7)0.0340 (8)0.0403 (8)0.0020 (6)0.0054 (6)0.0015 (6)
C110.0295 (7)0.0328 (7)0.0348 (7)0.0010 (6)0.0055 (6)0.0035 (6)
C120.0340 (8)0.0294 (7)0.0377 (7)0.0015 (6)0.0060 (6)0.0034 (6)
C130.0414 (9)0.0520 (11)0.0550 (10)0.0126 (8)0.0052 (8)0.0107 (8)
C140.0344 (9)0.0875 (14)0.0461 (9)0.0027 (9)0.0076 (7)0.0074 (9)
C210.0271 (7)0.0381 (8)0.0353 (7)0.0008 (6)0.0065 (6)0.0012 (6)
C220.0391 (8)0.0389 (8)0.0428 (8)0.0017 (7)0.0026 (7)0.0045 (7)
C230.0421 (9)0.0541 (10)0.0419 (8)0.0100 (8)0.0049 (7)0.0015 (7)
C240.0378 (9)0.0539 (10)0.0471 (9)0.0055 (8)0.0044 (7)0.0115 (8)
C250.0436 (9)0.0400 (9)0.0543 (10)0.0001 (7)0.0002 (7)0.0084 (7)
C260.0394 (8)0.0363 (8)0.0413 (8)0.0033 (6)0.0013 (6)0.0013 (6)
Geometric parameters (Å, º) top
S1—C141.706 (2)C12—H120.9500
S1—C111.7196 (15)C13—C141.356 (3)
O1—C11.2351 (18)C13—H130.9500
C1—C21.475 (2)C14—H140.9500
C1—C111.476 (2)C21—C221.399 (2)
C2—C31.346 (2)C21—C261.410 (2)
C2—H20.9500C22—C231.390 (2)
C3—C41.445 (2)C22—H220.9500
C3—H30.9500C23—C241.385 (3)
C4—C51.343 (2)C23—H230.9500
C4—H40.9500C24—C251.392 (3)
C5—C211.467 (2)C24—H240.9500
C5—H50.9500C25—C261.384 (2)
C11—C121.399 (2)C25—H250.9500
C12—C131.407 (2)C26—H260.9500
C14—S1—C1191.89 (9)C14—C13—H13123.8
O1—C1—C2122.48 (14)C12—C13—H13123.8
O1—C1—C11120.27 (14)C13—C14—S1112.75 (13)
C2—C1—C11117.25 (13)C13—C14—H14123.6
C3—C2—C1121.55 (14)S1—C14—H14123.6
C3—C2—H2119.2C22—C21—C26117.92 (14)
C1—C2—H2119.2C22—C21—C5120.22 (14)
C2—C3—C4124.12 (14)C26—C21—C5121.85 (14)
C2—C3—H3117.9C23—C22—C21120.88 (16)
C4—C3—H3117.9C23—C22—H22119.6
C5—C4—C3123.41 (14)C21—C22—H22119.6
C5—C4—H4118.3C24—C23—C22120.40 (16)
C3—C4—H4118.3C24—C23—H23119.8
C4—C5—C21126.75 (14)C22—C23—H23119.8
C4—C5—H5116.6C23—C24—C25119.60 (16)
C21—C5—H5116.6C23—C24—H24120.2
C12—C11—C1130.61 (13)C25—C24—H24120.2
C12—C11—S1110.34 (11)C26—C25—C24120.29 (16)
C1—C11—S1119.02 (11)C26—C25—H25119.9
C11—C12—C13112.63 (15)C24—C25—H25119.9
C11—C12—H12123.7C25—C26—C21120.83 (15)
C13—C12—H12123.7C25—C26—H26119.6
C14—C13—C12112.39 (17)C21—C26—H26119.6
O1—C1—C2—C316.0 (2)C11—C12—C13—C140.3 (2)
C11—C1—C2—C3163.00 (14)C12—C13—C14—S10.4 (2)
C1—C2—C3—C4178.73 (14)C11—S1—C14—C130.27 (15)
C2—C3—C4—C5179.66 (15)C4—C5—C21—C22162.24 (16)
C3—C4—C5—C21178.08 (14)C4—C5—C21—C2616.5 (2)
O1—C1—C11—C12177.05 (15)C26—C21—C22—C232.5 (2)
C2—C1—C11—C122.0 (2)C5—C21—C22—C23176.25 (14)
O1—C1—C11—S10.7 (2)C21—C22—C23—C240.2 (3)
C2—C1—C11—S1179.67 (10)C22—C23—C24—C251.8 (3)
C14—S1—C11—C120.11 (12)C23—C24—C25—C261.5 (3)
C14—S1—C11—C1178.27 (12)C24—C25—C26—C210.8 (2)
C1—C11—C12—C13177.81 (15)C22—C21—C26—C252.9 (2)
S1—C11—C12—C130.07 (16)C5—C21—C26—C25175.92 (14)
 

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