Download citation
Download citation
link to html
The title compound, C16H14O3, crystallizes in the triclinic system, with two independent mol­ecules in the asymmetric unit; these are related by a non-crystallographic twofold rotation axis. The two mol­ecules differ slightly in the relative orientation of the two aromatic rings. They are linked by C—H...π interactions to form a dimer and O—H...O hydrogen bonds link the dimers into chains along the c axis. C—H...π interactions interlink the chains into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805004915/wn6330sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805004915/wn6330Isup2.hkl
Contains datablock I

CCDC reference: 269885

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.055
  • wR factor = 0.169
  • Data-to-parameter ratio = 12.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.54 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.73 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.03 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.30 Ratio PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT480_ALERT_4_C Long H...A H-Bond Reported H11A .. CG2 .. 3.10 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H11B .. CG1 .. 2.97 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3B .. CG3 .. 2.96 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H4A .. CG4 .. 3.10 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H14A .. CG4 .. 3.11 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H16B .. CG4 .. 3.06 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H16H .. CG3 .. 2.88 Ang. PLAT481_ALERT_4_C Long D...A H-Bond Reported C14A .. CG4 .. 3.92 Ang. PLAT481_ALERT_4_C Long D...A H-Bond Reported C16A .. CG4 .. 3.94 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 15 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

3-(3-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one top
Crystal data top
C16H14O3Z = 4
Mr = 254.27F(000) = 536
Triclinic, P1Dx = 1.286 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.6459 (9) ÅCell parameters from 3262 reflections
b = 13.973 (2) Åθ = 2.4–26.7°
c = 16.875 (3) ŵ = 0.09 mm1
α = 88.517 (3)°T = 293 K
β = 85.574 (3)°Block, colourless
γ = 81.742 (3)°0.50 × 0.41 × 0.32 mm
V = 1313.4 (4) Å3
Data collection top
Siemens SMART CCD area-detector
diffractometer
4603 independent reflections
Radiation source: fine-focus sealed tube3571 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.022
ω scansθmax = 25.0°, θmin = 1.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 66
Tmin = 0.957, Tmax = 0.972k = 1616
9588 measured reflectionsl = 1820
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)] = 0.055Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.169H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.1135P)2 + 0.018P]
where P = (Fo2 + 2Fc2)/3
4603 reflections(Δ/σ)max < 0.001
365 parametersΔρmax = 0.24 e Å3
30 restraintsΔρmin = 0.19 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)
O1A0.4935 (3)0.30502 (11)0.11599 (9)0.0987 (5)
O2A0.8421 (3)0.76066 (9)0.03071 (9)0.0778 (4)
H2A0.73500.74350.05470.117*
O3A0.7584 (3)0.01208 (11)0.39515 (10)0.0973 (5)
C1A0.7975 (3)0.61236 (12)0.03991 (10)0.0581 (4)
H1A0.66480.60500.01250.070*
C2A0.9133 (3)0.69205 (13)0.02415 (10)0.0597 (4)
C3A1.1084 (3)0.70379 (15)0.06546 (11)0.0692 (5)
H3A1.18660.75760.05550.083*
C4A1.1864 (3)0.63576 (15)0.12128 (11)0.0711 (5)
H4A1.31700.64430.14930.085*
C5A1.0755 (3)0.55521 (14)0.13656 (10)0.0649 (5)
H5A1.13320.50910.17370.078*
C6A0.8759 (3)0.54288 (12)0.09609 (9)0.0559 (4)
C7A0.7513 (3)0.45881 (13)0.10844 (10)0.0617 (5)
H7A0.62730.45590.07570.074*
C8A0.7894 (3)0.38658 (13)0.15921 (11)0.0628 (5)
H8A0.90900.38660.19410.075*
C9A0.6488 (3)0.30574 (14)0.16261 (11)0.0648 (5)
C10A0.6875 (3)0.22845 (12)0.22313 (10)0.0567 (4)
C11A0.8608 (3)0.22338 (13)0.27753 (11)0.0632 (5)
H11A0.96370.26990.27540.076*
C12A0.8844 (4)0.15162 (14)0.33434 (12)0.0697 (5)
H12A1.00230.14990.37010.084*
C13A0.7339 (3)0.08195 (13)0.33870 (11)0.0649 (5)
C14A0.5605 (4)0.08483 (14)0.28511 (12)0.0718 (5)
H14A0.45870.03790.28750.086*
C15A0.5384 (3)0.15653 (14)0.22862 (11)0.0689 (5)
H15A0.42080.15760.19280.083*
C16A0.6177 (9)0.0535 (3)0.4088 (3)0.0937 (14)0.50
H16A0.67320.09510.45170.141*0.50
H16B0.61890.09100.36190.141*0.50
H16C0.45730.02270.42280.141*0.50
C16B0.9007 (14)0.0012 (5)0.4527 (4)0.142 (2)0.50
H16D0.87520.05590.48320.212*0.50
H16E0.86760.05660.48640.212*0.50
H16F1.06430.00520.43100.212*0.50
O1B0.3588 (3)0.70575 (11)0.40941 (9)0.0926 (5)
O2B1.0681 (3)0.24882 (10)0.50099 (8)0.0766 (4)
H2B0.94070.25930.52830.115*
O3B0.2434 (3)0.96933 (12)0.10410 (9)0.0989 (5)
C1B0.9097 (3)0.40241 (13)0.44563 (10)0.0594 (5)
H1B0.76580.40190.47630.071*
C2B1.0915 (3)0.32552 (13)0.45130 (10)0.0604 (5)
C3B1.3044 (3)0.32536 (15)0.40504 (12)0.0702 (5)
H3B1.42690.27350.40780.084*
C4B1.3334 (3)0.40235 (15)0.35493 (11)0.0718 (5)
H4B1.47730.40220.32410.086*
C5B1.1549 (3)0.47983 (14)0.34915 (10)0.0642 (5)
H5B1.17850.53150.31500.077*
C6B0.9384 (3)0.48026 (13)0.39496 (10)0.0574 (4)
C7B0.7410 (3)0.55965 (13)0.39310 (10)0.0624 (5)
H7B0.62070.55930.43400.075*
C8B0.7096 (3)0.63163 (14)0.34159 (11)0.0661 (5)
H8B0.82520.63640.29990.079*
C9B0.4938 (3)0.70499 (13)0.34894 (11)0.0659 (5)
C10B0.4360 (3)0.77372 (12)0.28345 (10)0.0575 (4)
C11B0.5894 (3)0.78382 (13)0.21632 (11)0.0634 (5)
H11B0.73820.74520.21150.076*
C12B0.5266 (4)0.84919 (14)0.15716 (12)0.0719 (5)
H12B0.63300.85520.11300.086*
C13B0.3051 (4)0.90621 (13)0.16295 (12)0.0674 (5)
C14B0.1490 (3)0.89698 (14)0.22915 (12)0.0706 (5)
H14B0.00070.93500.23350.085*
C15B0.2148 (3)0.83228 (14)0.28778 (12)0.0693 (5)
H15B0.10850.82710.33210.083*
C16C0.0399 (7)1.0292 (3)0.1068 (3)0.0807 (12)0.50
H16G0.03421.06880.05950.121*0.50
H16H0.02991.06960.15250.121*0.50
H16I0.09240.99270.11050.121*0.50
C16D0.3691 (14)0.9912 (5)0.0393 (4)0.156 (3)0.50
H16J0.27391.03940.00920.234*0.50
H16K0.41550.93430.00800.234*0.50
H16L0.51011.01590.05340.234*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.1092 (12)0.0989 (11)0.1013 (12)0.0380 (9)0.0578 (10)0.0276 (9)
O2A0.0909 (10)0.0649 (8)0.0818 (10)0.0192 (7)0.0213 (7)0.0083 (7)
O3A0.1266 (13)0.0757 (10)0.0895 (11)0.0096 (9)0.0231 (10)0.0211 (9)
C1A0.0566 (9)0.0641 (11)0.0537 (10)0.0059 (8)0.0077 (8)0.0084 (8)
C2A0.0637 (10)0.0588 (10)0.0566 (10)0.0083 (8)0.0029 (8)0.0062 (8)
C3A0.0689 (11)0.0763 (12)0.0655 (12)0.0210 (9)0.0011 (9)0.0124 (10)
C4A0.0631 (11)0.0932 (14)0.0613 (11)0.0204 (10)0.0114 (9)0.0101 (11)
C5A0.0643 (11)0.0778 (13)0.0522 (10)0.0046 (9)0.0097 (8)0.0056 (9)
C6A0.0558 (9)0.0623 (11)0.0486 (9)0.0047 (8)0.0030 (7)0.0075 (8)
C7A0.0630 (10)0.0658 (11)0.0561 (10)0.0043 (8)0.0125 (8)0.0025 (9)
C8A0.0628 (10)0.0702 (12)0.0566 (10)0.0093 (9)0.0125 (8)0.0001 (9)
C9A0.0634 (11)0.0702 (12)0.0616 (11)0.0062 (9)0.0166 (9)0.0021 (9)
C10A0.0548 (9)0.0581 (10)0.0565 (10)0.0035 (8)0.0074 (8)0.0055 (8)
C11A0.0626 (10)0.0595 (11)0.0689 (12)0.0080 (8)0.0160 (9)0.0008 (9)
C12A0.0744 (12)0.0651 (12)0.0714 (12)0.0049 (9)0.0257 (10)0.0019 (10)
C13A0.0738 (11)0.0562 (11)0.0629 (11)0.0008 (9)0.0105 (9)0.0006 (9)
C14A0.0764 (12)0.0651 (12)0.0772 (13)0.0188 (10)0.0114 (10)0.0013 (10)
C15A0.0650 (11)0.0752 (13)0.0695 (12)0.0132 (9)0.0199 (9)0.0020 (10)
C16A0.102 (3)0.079 (3)0.103 (3)0.023 (2)0.020 (3)0.027 (3)
C16B0.204 (6)0.111 (4)0.118 (4)0.023 (4)0.073 (4)0.036 (3)
O1B0.0940 (10)0.0939 (11)0.0762 (9)0.0121 (8)0.0278 (8)0.0147 (8)
O2B0.0802 (9)0.0685 (9)0.0751 (9)0.0042 (7)0.0028 (7)0.0019 (7)
O3B0.1239 (13)0.0852 (11)0.0803 (11)0.0010 (10)0.0060 (9)0.0230 (9)
C1B0.0586 (10)0.0688 (11)0.0492 (10)0.0057 (8)0.0017 (7)0.0075 (8)
C2B0.0642 (11)0.0620 (11)0.0535 (10)0.0019 (8)0.0052 (8)0.0100 (8)
C3B0.0607 (11)0.0737 (13)0.0727 (12)0.0029 (9)0.0033 (9)0.0129 (10)
C4B0.0581 (11)0.0880 (14)0.0677 (12)0.0083 (10)0.0062 (9)0.0137 (11)
C5B0.0640 (11)0.0760 (12)0.0533 (10)0.0125 (9)0.0018 (8)0.0054 (9)
C6B0.0581 (10)0.0659 (11)0.0484 (9)0.0077 (8)0.0044 (7)0.0104 (8)
C7B0.0631 (10)0.0679 (11)0.0551 (10)0.0083 (9)0.0009 (8)0.0032 (9)
C8B0.0633 (11)0.0694 (12)0.0630 (11)0.0057 (9)0.0058 (8)0.0020 (9)
C9B0.0675 (11)0.0648 (11)0.0638 (11)0.0110 (9)0.0086 (9)0.0026 (9)
C10B0.0577 (9)0.0549 (10)0.0597 (10)0.0100 (8)0.0021 (8)0.0062 (8)
C11B0.0621 (10)0.0587 (11)0.0674 (11)0.0075 (8)0.0060 (8)0.0023 (9)
C12B0.0792 (13)0.0640 (12)0.0690 (12)0.0091 (10)0.0156 (10)0.0016 (10)
C13B0.0806 (13)0.0535 (10)0.0671 (12)0.0084 (9)0.0013 (10)0.0001 (9)
C14B0.0655 (11)0.0695 (12)0.0728 (12)0.0010 (9)0.0010 (9)0.0036 (10)
C15B0.0651 (11)0.0769 (13)0.0633 (11)0.0081 (9)0.0088 (9)0.0010 (10)
C16C0.083 (3)0.064 (2)0.091 (3)0.003 (2)0.011 (2)0.021 (2)
C16D0.185 (6)0.134 (5)0.135 (5)0.004 (4)0.020 (5)0.052 (4)
Geometric parameters (Å, º) top
O1A—C9A1.224 (2)O1B—C9B1.225 (2)
O2A—C2A1.356 (2)O2B—C2B1.359 (2)
O2A—H2A0.82O2B—H2B0.82
O3A—C16B1.300 (5)O3B—C16D1.310 (5)
O3A—C16A1.301 (4)O3B—C16C1.319 (4)
O3A—C13A1.347 (2)O3B—C13B1.344 (2)
C1A—C2A1.380 (2)C1B—C2B1.382 (2)
C1A—C6A1.390 (2)C1B—C6B1.386 (2)
C1A—H1A0.93C1B—H1B0.93
C2A—C3A1.379 (3)C2B—C3B1.382 (3)
C3A—C4A1.372 (3)C3B—C4B1.372 (3)
C3A—H3A0.93C3B—H3B0.93
C4A—C5A1.374 (3)C4B—C5B1.376 (3)
C4A—H4A0.93C4B—H4B0.93
C5A—C6A1.395 (2)C5B—C6B1.394 (2)
C5A—H5A0.93C5B—H5B0.93
C6A—C7A1.456 (2)C6B—C7B1.457 (2)
C7A—C8A1.312 (2)C7B—C8B1.314 (2)
C7A—H7A0.93C7B—H7B0.93
C8A—C9A1.468 (3)C8B—C9B1.475 (3)
C8A—H8A0.93C8B—H8B0.93
C9A—C10A1.472 (2)C9B—C10B1.470 (2)
C10A—C11A1.386 (2)C10B—C11B1.388 (2)
C10A—C15A1.398 (2)C10B—C15B1.390 (3)
C11A—C12A1.369 (2)C11B—C12B1.368 (2)
C11A—H11A0.93C11B—H11B0.93
C12A—C13A1.378 (3)C12B—C13B1.381 (3)
C12A—H12A0.93C12B—H12B0.93
C13A—C14A1.379 (3)C13B—C14B1.384 (3)
C14A—C15A1.364 (2)C14B—C15B1.360 (3)
C14A—H14A0.93C14B—H14B0.93
C15A—H15A0.93C15B—H15B0.93
C16A—H16A0.96C16C—H16G0.96
C16A—H16B0.96C16C—H16H0.96
C16A—H16C0.96C16C—H16I0.96
C16B—H16D0.96C16D—H16J0.96
C16B—H16E0.96C16D—H16K0.96
C16B—H16F0.96C16D—H16L0.96
C2A—O2A—H2A109.5C2B—O2B—H2B109.5
C16B—O3A—C16A104.8 (4)C16D—O3B—C16C106.8 (4)
C16B—O3A—C13A129.4 (3)C16D—O3B—C13B129.7 (4)
C16A—O3A—C13A125.3 (3)C16C—O3B—C13B123.2 (2)
C2A—C1A—C6A121.13 (16)C2B—C1B—C6B121.09 (16)
C2A—C1A—H1A119.4C2B—C1B—H1B119.5
C6A—C1A—H1A119.4C6B—C1B—H1B119.5
O2A—C2A—C3A117.91 (16)O2B—C2B—C3B118.25 (16)
O2A—C2A—C1A122.48 (16)O2B—C2B—C1B122.12 (16)
C3A—C2A—C1A119.61 (17)C3B—C2B—C1B119.63 (17)
C4A—C3A—C2A119.66 (17)C4B—C3B—C2B119.40 (17)
C4A—C3A—H3A120.2C4B—C3B—H3B120.3
C2A—C3A—H3A120.2C2B—C3B—H3B120.3
C3A—C4A—C5A121.34 (17)C3B—C4B—C5B121.63 (17)
C3A—C4A—H4A119.3C3B—C4B—H4B119.2
C5A—C4A—H4A119.3C5B—C4B—H4B119.2
C4A—C5A—C6A119.72 (17)C4B—C5B—C6B119.43 (18)
C4A—C5A—H5A120.1C4B—C5B—H5B120.3
C6A—C5A—H5A120.1C6B—C5B—H5B120.3
C1A—C6A—C5A118.52 (16)C1B—C6B—C5B118.81 (17)
C1A—C6A—C7A118.69 (15)C1B—C6B—C7B118.14 (15)
C5A—C6A—C7A122.76 (16)C5B—C6B—C7B123.05 (17)
C8A—C7A—C6A129.07 (17)C8B—C7B—C6B128.84 (17)
C8A—C7A—H7A115.5C8B—C7B—H7B115.6
C6A—C7A—H7A115.5C6B—C7B—H7B115.6
C7A—C8A—C9A122.00 (17)C7B—C8B—C9B120.96 (17)
C7A—C8A—H8A119.0C7B—C8B—H8B119.5
C9A—C8A—H8A119.0C9B—C8B—H8B119.5
O1A—C9A—C8A119.06 (17)O1B—C9B—C10B120.38 (17)
O1A—C9A—C10A120.30 (17)O1B—C9B—C8B118.99 (18)
C8A—C9A—C10A120.59 (15)C10B—C9B—C8B120.58 (16)
C11A—C10A—C15A116.93 (16)C11B—C10B—C15B117.20 (17)
C11A—C10A—C9A123.92 (16)C11B—C10B—C9B123.98 (16)
C15A—C10A—C9A119.13 (15)C15B—C10B—C9B118.82 (16)
C12A—C11A—C10A121.63 (17)C12B—C11B—C10B121.53 (17)
C12A—C11A—H11A119.2C12B—C11B—H11B119.2
C10A—C11A—H11A119.2C10B—C11B—H11B119.2
C11A—C12A—C13A120.22 (17)C11B—C12B—C13B119.99 (17)
C11A—C12A—H12A119.9C11B—C12B—H12B120.0
C13A—C12A—H12A119.9C13B—C12B—H12B120.0
O3A—C13A—C12A119.57 (18)O3B—C13B—C12B119.63 (18)
O3A—C13A—C14A120.96 (18)O3B—C13B—C14B120.92 (18)
C12A—C13A—C14A119.46 (17)C12B—C13B—C14B119.45 (18)
C15A—C14A—C13A119.96 (18)C15B—C14B—C13B119.88 (18)
C15A—C14A—H14A120.0C15B—C14B—H14B120.1
C13A—C14A—H14A120.0C13B—C14B—H14B120.1
C14A—C15A—C10A121.80 (17)C14B—C15B—C10B121.95 (17)
C14A—C15A—H15A119.1C14B—C15B—H15B119.0
C10A—C15A—H15A119.1C10B—C15B—H15B119.0
O3A—C16A—H16A109.5O3B—C16C—H16G109.5
O3A—C16A—H16B109.5O3B—C16C—H16H109.5
H16A—C16A—H16B109.5H16G—C16C—H16H109.5
O3A—C16A—H16C109.5O3B—C16C—H16I109.5
H16A—C16A—H16C109.5H16G—C16C—H16I109.5
H16B—C16A—H16C109.5H16H—C16C—H16I109.5
O3A—C16B—H16D109.5O3B—C16D—H16J109.5
O3A—C16B—H16E109.5O3B—C16D—H16K109.5
H16D—C16B—H16E109.5H16J—C16D—H16K109.5
O3A—C16B—H16F109.5O3B—C16D—H16L109.5
H16D—C16B—H16F109.5H16J—C16D—H16L109.5
H16E—C16B—H16F109.5H16K—C16D—H16L109.5
C6A—C1A—C2A—O2A179.51 (15)C6B—C1B—C2B—O2B179.48 (16)
C6A—C1A—C2A—C3A0.8 (3)C6B—C1B—C2B—C3B0.9 (3)
O2A—C2A—C3A—C4A179.78 (16)O2B—C2B—C3B—C4B179.39 (17)
C1A—C2A—C3A—C4A0.5 (3)C1B—C2B—C3B—C4B0.9 (3)
C2A—C3A—C4A—C5A0.6 (3)C2B—C3B—C4B—C5B0.4 (3)
C3A—C4A—C5A—C6A1.5 (3)C3B—C4B—C5B—C6B0.3 (3)
C2A—C1A—C6A—C5A0.1 (2)C2B—C1B—C6B—C5B0.2 (2)
C2A—C1A—C6A—C7A178.11 (15)C2B—C1B—C6B—C7B178.88 (15)
C4A—C5A—C6A—C1A1.2 (3)C4B—C5B—C6B—C1B0.4 (2)
C4A—C5A—C6A—C7A179.17 (16)C4B—C5B—C6B—C7B179.41 (16)
C1A—C6A—C7A—C8A177.86 (17)C1B—C6B—C7B—C8B167.23 (18)
C5A—C6A—C7A—C8A4.2 (3)C5B—C6B—C7B—C8B13.7 (3)
C6A—C7A—C8A—C9A178.63 (17)C6B—C7B—C8B—C9B178.97 (17)
C7A—C8A—C9A—O1A1.0 (3)C7B—C8B—C9B—O1B9.7 (3)
C7A—C8A—C9A—C10A176.72 (16)C7B—C8B—C9B—C10B167.89 (17)
O1A—C9A—C10A—C11A179.33 (19)O1B—C9B—C10B—C11B173.69 (19)
C8A—C9A—C10A—C11A3.0 (3)C8B—C9B—C10B—C11B8.8 (3)
O1A—C9A—C10A—C15A2.5 (3)O1B—C9B—C10B—C15B6.7 (3)
C8A—C9A—C10A—C15A175.15 (17)C8B—C9B—C10B—C15B170.81 (17)
C15A—C10A—C11A—C12A0.4 (3)C15B—C10B—C11B—C12B0.6 (3)
C9A—C10A—C11A—C12A177.86 (16)C9B—C10B—C11B—C12B179.86 (17)
C10A—C11A—C12A—C13A0.0 (3)C10B—C11B—C12B—C13B0.8 (3)
C16B—O3A—C13A—C12A4.3 (5)C16D—O3B—C13B—C12B3.8 (6)
C16A—O3A—C13A—C12A175.0 (3)C16C—O3B—C13B—C12B176.9 (3)
C16B—O3A—C13A—C14A175.7 (5)C16D—O3B—C13B—C14B176.6 (5)
C16A—O3A—C13A—C14A5.0 (4)C16C—O3B—C13B—C14B3.6 (4)
C11A—C12A—C13A—O3A179.66 (17)C11B—C12B—C13B—O3B179.11 (18)
C11A—C12A—C13A—C14A0.4 (3)C11B—C12B—C13B—C14B0.4 (3)
O3A—C13A—C14A—C15A179.74 (17)O3B—C13B—C14B—C15B179.67 (18)
C12A—C13A—C14A—C15A0.3 (3)C12B—C13B—C14B—C15B0.1 (3)
C13A—C14A—C15A—C10A0.1 (3)C13B—C14B—C15B—C10B0.4 (3)
C11A—C10A—C15A—C14A0.4 (3)C11B—C10B—C15B—C14B0.0 (3)
C9A—C10A—C15A—C14A177.87 (17)C9B—C10B—C15B—C14B179.58 (17)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C7A—H7A···O1A0.932.402.758 (2)102
C7B—H7B···O1B0.932.392.752 (2)103
C11A—H11A···Cg20.933.103.812 (2)134
C11B—H11B···Cg10.932.973.666 (2)133
O2A—H2A···O1Ai0.821.922.737 (2)175
O2B—H2B···O1Bii0.821.932.747 (2)176
C1B—H1B···O1Bii0.932.533.234 (2)132
C16A—H16A···O2Biii0.962.563.424 (5)149
C3B—H3B···Cg3iv0.932.963.644 (2)131
C4A—H4A···Cg4iv0.933.103.683 (2)122
C14A—H14A···Cg4v0.933.113.917 (2)146
C16A—H16B···Cg4v0.963.063.939 (5)152
C16C—H16H···Cg3vi0.962.883.697 (5)144
Symmetry codes: (i) x+1, y+1, z; (ii) x+1, y+1, z+1; (iii) x+2, y, z+1; (iv) x+1, y, z; (v) x, y1, z; (vi) x1, y+1, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds