Buy article online - an online subscription or single-article purchase is required to access this article.
In the title compound, C
22H
17FO
3, there are weak intermolecular C—H
O hydrogen bonds resulting in the formation of a polymeric chain.
Supporting information
CCDC reference: 629649
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.005 Å
- R factor = 0.038
- wR factor = 0.120
- Data-to-parameter ratio = 6.9
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT148_ALERT_3_B su on the c - Axis is Too Large (x 1000) . 17 Ang.
Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.86
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 25.02
From the CIF: _reflns_number_total 1625
Count of symmetry unique reflns 1649
Completeness (_total/calc) 98.54%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
2 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 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
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: XPRESS (MacScience, 2002); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
[5-Fluoro-2-(4-methylbenzoyloxy)phenyl](4-methylphenyl)methanone
top
Crystal data top
C22H17FO3 | F(000) = 728 |
Mr = 348.36 | Dx = 1.298 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 2860 reflections |
a = 13.519 (10) Å | θ = 2.1–25.0° |
b = 9.902 (9) Å | µ = 0.09 mm−1 |
c = 13.319 (17) Å | T = 295 K |
V = 1783 (3) Å3 | Block, pale yellow |
Z = 4 | 0.25 × 0.20 × 0.20 mm |
Data collection top
MacScience DIPLabo 32001 diffractometer | 1457 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.018 |
Graphite monochromator | θmax = 25.0°, θmin = 2.1° |
Detector resolution: 10.0 pixels mm-1 | h = −16→16 |
ω scans | k = −11→11 |
2860 measured reflections | l = −15→15 |
1625 independent reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.120 | H-atom parameters constrained |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0703P)2 + 0.2402P] where P = (Fo2 + 2Fc2)/3 |
1625 reflections | (Δ/σ)max < 0.001 |
237 parameters | Δρmax = 0.11 e Å−3 |
1 restraint | Δρmin = −0.14 e Å−3 |
Special details top
Experimental. 1H NMR (CDCl3, 300 MHz): δ 2.3–2.4 (2s, 6H, 2CH3), 7.16–8.02
(m, 11H, Ar—H). EI–MS: m/z(86%) M+364; IR
(Nujol): 1667 (C═O), 1760 cm-1 (COO). Analysis calculated for
C22H17FO3: C 75.85, H 4.92, F 5.45%; found: C 75.84, H 4.91, F 5.44%. |
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All e.s.d.'s are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
Refinement. Refinement on F^2 for All reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR and all
goodnesses of fit S are based on F^2, conventional
R-factors R are based on F, with F set to zero for
negative F^2. The observed criterion of F^2 > σ(F^2)
is used only for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement. R-factors based
on F^2 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 | x | y | z | Uiso*/Ueq | |
F7 | −0.12130 (16) | 0.2488 (2) | 0.3594 (2) | 0.0819 (9) | |
O9 | 0.2053 (2) | 0.0360 (3) | 0.2595 (3) | 0.0957 (13) | |
O17 | 0.25446 (18) | 0.2085 (2) | 0.51195 (18) | 0.0530 (7) | |
O19 | 0.27596 (18) | 0.4228 (2) | 0.5642 (3) | 0.0783 (10) | |
C1 | 0.0472 (3) | 0.1988 (3) | 0.3361 (3) | 0.0537 (11) | |
C2 | 0.1436 (2) | 0.1942 (3) | 0.3741 (2) | 0.0467 (9) | |
C3 | 0.1601 (2) | 0.2338 (3) | 0.4733 (2) | 0.0486 (10) | |
C4 | 0.0829 (3) | 0.2786 (4) | 0.5334 (3) | 0.0579 (11) | |
C5 | −0.0115 (3) | 0.2844 (4) | 0.4946 (3) | 0.0637 (14) | |
C6 | −0.0276 (3) | 0.2442 (3) | 0.3971 (3) | 0.0573 (13) | |
C8 | 0.2238 (2) | 0.1365 (3) | 0.3084 (3) | 0.0561 (11) | |
C10 | 0.3226 (2) | 0.2015 (3) | 0.3031 (2) | 0.0483 (10) | |
C11 | 0.4059 (3) | 0.1235 (3) | 0.2843 (3) | 0.0581 (11) | |
C12 | 0.4994 (3) | 0.1807 (4) | 0.2841 (3) | 0.0657 (12) | |
C13 | 0.5121 (3) | 0.3168 (4) | 0.3000 (3) | 0.0607 (12) | |
C14 | 0.4287 (3) | 0.3953 (3) | 0.3132 (3) | 0.0625 (11) | |
C15 | 0.3350 (3) | 0.3399 (3) | 0.3166 (3) | 0.0563 (11) | |
C16 | 0.6150 (3) | 0.3788 (5) | 0.3040 (4) | 0.0910 (17) | |
C18 | 0.3092 (2) | 0.3128 (3) | 0.5501 (3) | 0.0524 (11) | |
C20 | 0.4128 (3) | 0.2711 (3) | 0.5659 (2) | 0.0512 (11) | |
C21 | 0.4457 (3) | 0.1404 (3) | 0.5488 (3) | 0.0568 (11) | |
C22 | 0.5452 (3) | 0.1104 (4) | 0.5560 (3) | 0.0658 (11) | |
C23 | 0.6145 (3) | 0.2084 (4) | 0.5774 (3) | 0.0640 (12) | |
C24 | 0.5811 (3) | 0.3380 (4) | 0.5971 (3) | 0.0703 (14) | |
C25 | 0.4819 (3) | 0.3685 (4) | 0.5916 (3) | 0.0634 (13) | |
C26 | 0.7246 (3) | 0.1793 (5) | 0.5785 (5) | 0.098 (2) | |
H1 | 0.03390 | 0.17150 | 0.27070 | 0.0640* | |
H4 | 0.09480 | 0.30450 | 0.59940 | 0.0690* | |
H5 | −0.06380 | 0.31500 | 0.53390 | 0.0770* | |
H11 | 0.39880 | 0.03170 | 0.27160 | 0.0700* | |
H12 | 0.55440 | 0.12620 | 0.27310 | 0.0790* | |
H14 | 0.43580 | 0.48820 | 0.32010 | 0.0750* | |
H15 | 0.28030 | 0.39480 | 0.32780 | 0.0670* | |
H16A | 0.63320 | 0.41020 | 0.23840 | 0.1370* | |
H16B | 0.66160 | 0.31210 | 0.32610 | 0.1370* | |
H16C | 0.61500 | 0.45340 | 0.35010 | 0.1370* | |
H21 | 0.40070 | 0.07290 | 0.53240 | 0.0680* | |
H22 | 0.56590 | 0.02180 | 0.54620 | 0.0790* | |
H24 | 0.62620 | 0.40510 | 0.61410 | 0.0850* | |
H25 | 0.46080 | 0.45600 | 0.60530 | 0.0760* | |
H26A | 0.73920 | 0.10940 | 0.53080 | 0.1470* | |
H26B | 0.74390 | 0.15030 | 0.64440 | 0.1470* | |
H26C | 0.76020 | 0.25970 | 0.56100 | 0.1470* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
F7 | 0.0488 (13) | 0.1000 (16) | 0.0970 (18) | −0.0015 (11) | −0.0080 (13) | −0.0018 (13) |
O9 | 0.0722 (17) | 0.094 (2) | 0.121 (3) | −0.0220 (15) | 0.0181 (18) | −0.057 (2) |
O17 | 0.0479 (13) | 0.0547 (12) | 0.0565 (13) | −0.0002 (10) | −0.0053 (11) | −0.0010 (10) |
O19 | 0.0657 (17) | 0.0593 (14) | 0.110 (2) | 0.0102 (12) | −0.0083 (16) | −0.0212 (16) |
C1 | 0.0499 (19) | 0.0551 (18) | 0.0561 (18) | −0.0063 (15) | −0.0004 (15) | 0.0011 (14) |
C2 | 0.0455 (17) | 0.0447 (15) | 0.0499 (17) | −0.0039 (13) | 0.0060 (15) | −0.0016 (13) |
C3 | 0.0448 (19) | 0.0475 (16) | 0.0535 (19) | −0.0009 (13) | 0.0010 (14) | 0.0020 (14) |
C4 | 0.055 (2) | 0.065 (2) | 0.0536 (19) | −0.0046 (15) | 0.0078 (17) | −0.0064 (16) |
C5 | 0.047 (2) | 0.069 (2) | 0.075 (3) | −0.0028 (16) | 0.0130 (18) | −0.0088 (19) |
C6 | 0.0414 (19) | 0.0584 (19) | 0.072 (3) | −0.0048 (14) | −0.0015 (16) | 0.0057 (17) |
C8 | 0.052 (2) | 0.0562 (17) | 0.060 (2) | −0.0040 (14) | 0.0029 (17) | −0.0105 (16) |
C10 | 0.0455 (17) | 0.0507 (17) | 0.0486 (17) | 0.0012 (13) | 0.0024 (15) | −0.0018 (15) |
C11 | 0.058 (2) | 0.0514 (17) | 0.065 (2) | 0.0048 (15) | 0.0035 (18) | −0.0025 (16) |
C12 | 0.052 (2) | 0.074 (2) | 0.071 (2) | 0.0102 (17) | 0.0043 (18) | 0.008 (2) |
C13 | 0.057 (2) | 0.074 (2) | 0.051 (2) | −0.0098 (17) | −0.0011 (17) | 0.0044 (18) |
C14 | 0.071 (2) | 0.0505 (17) | 0.066 (2) | −0.0092 (16) | 0.0087 (18) | −0.0006 (17) |
C15 | 0.058 (2) | 0.0499 (17) | 0.061 (2) | 0.0054 (15) | 0.0120 (16) | −0.0013 (16) |
C16 | 0.065 (3) | 0.117 (3) | 0.091 (3) | −0.030 (3) | 0.002 (2) | 0.008 (3) |
C18 | 0.051 (2) | 0.0526 (18) | 0.0536 (19) | −0.0007 (14) | −0.0033 (16) | −0.0019 (15) |
C20 | 0.056 (2) | 0.0485 (17) | 0.0492 (18) | −0.0016 (14) | −0.0017 (16) | 0.0015 (14) |
C21 | 0.057 (2) | 0.0515 (17) | 0.062 (2) | 0.0004 (15) | −0.0056 (17) | −0.0008 (17) |
C22 | 0.063 (2) | 0.0603 (19) | 0.074 (2) | 0.0105 (17) | −0.0022 (19) | 0.0006 (19) |
C23 | 0.050 (2) | 0.080 (2) | 0.062 (2) | −0.0019 (18) | −0.0033 (17) | 0.0155 (19) |
C24 | 0.060 (2) | 0.066 (2) | 0.085 (3) | −0.0150 (18) | −0.011 (2) | 0.012 (2) |
C25 | 0.062 (2) | 0.0511 (18) | 0.077 (3) | −0.0028 (16) | −0.0063 (19) | 0.0012 (17) |
C26 | 0.053 (3) | 0.122 (4) | 0.118 (4) | 0.007 (2) | −0.005 (3) | 0.033 (4) |
Geometric parameters (Å, º) top
F7—C6 | 1.363 (5) | C21—C22 | 1.381 (6) |
O9—C8 | 1.215 (5) | C22—C23 | 1.379 (6) |
O17—C3 | 1.398 (4) | C23—C24 | 1.385 (6) |
O17—C18 | 1.368 (4) | C23—C26 | 1.516 (6) |
O19—C18 | 1.193 (4) | C24—C25 | 1.377 (6) |
C1—C2 | 1.399 (5) | C1—H1 | 0.9296 |
C1—C6 | 1.373 (6) | C4—H4 | 0.9297 |
C2—C3 | 1.396 (4) | C5—H5 | 0.9304 |
C2—C8 | 1.506 (5) | C11—H11 | 0.9296 |
C3—C4 | 1.388 (5) | C12—H12 | 0.9304 |
C4—C5 | 1.378 (6) | C14—H14 | 0.9294 |
C5—C6 | 1.376 (6) | C15—H15 | 0.9298 |
C8—C10 | 1.484 (4) | C16—H16A | 0.9595 |
C10—C11 | 1.388 (5) | C16—H16B | 0.9590 |
C10—C15 | 1.392 (5) | C16—H16C | 0.9606 |
C11—C12 | 1.385 (6) | C21—H21 | 0.9298 |
C12—C13 | 1.375 (6) | C22—H22 | 0.9301 |
C13—C14 | 1.381 (6) | C24—H24 | 0.9298 |
C13—C16 | 1.521 (6) | C25—H25 | 0.9302 |
C14—C15 | 1.381 (6) | C26—H26A | 0.9600 |
C18—C20 | 1.475 (5) | C26—H26B | 0.9597 |
C20—C21 | 1.387 (5) | C26—H26C | 0.9590 |
C20—C25 | 1.386 (6) | | |
| | | |
F7···H14i | 2.7662 | C20···H1vi | 2.9887 |
O9···C26ii | 3.355 (8) | C21···H1vi | 2.9843 |
O17···C15 | 3.106 (6) | C25···H1vi | 3.0889 |
O17···C10 | 2.931 (5) | H1···O9 | 2.6817 |
O19···C4 | 3.003 (6) | H1···C20v | 2.9887 |
O9···H1 | 2.6817 | H1···C21v | 2.9843 |
O9···H12iii | 2.6027 | H1···C25v | 3.0889 |
O9···H26Bii | 2.4950 | H4···O19 | 2.7550 |
O9···H11 | 2.6212 | H4···C18 | 2.9731 |
O17···H21 | 2.4053 | H4···C11vi | 3.0458 |
O19···H4 | 2.7550 | H4···C12vi | 3.0292 |
O19···H25 | 2.5791 | H4···C13vi | 3.0400 |
O19···H24i | 2.7285 | H4···C14vi | 3.0030 |
C3···C15 | 3.324 (6) | H4···C15vi | 3.0647 |
C4···O19 | 3.003 (6) | H5···H26Cvii | 2.4681 |
C10···C18 | 3.474 (6) | H5···H25i | 2.4813 |
C10···O17 | 2.931 (5) | H11···O9 | 2.6212 |
C11···C21 | 3.568 (7) | H12···H16B | 2.4468 |
C14···C20 | 3.590 (7) | H12···O9viii | 2.6027 |
C15···C3 | 3.324 (6) | H14···H16C | 2.4794 |
C15···C18 | 3.141 (7) | H14···F7ix | 2.7662 |
C15···C20 | 3.549 (7) | H14···C6ix | 2.8841 |
C15···O17 | 3.106 (6) | H15···C2 | 2.7823 |
C18···C10 | 3.474 (6) | H15···C3 | 2.9896 |
C18···C15 | 3.141 (7) | H15···C18 | 3.0949 |
C20···C15 | 3.549 (7) | H16A···H25x | 2.5520 |
C20···C14 | 3.590 (7) | H16B···H12 | 2.4468 |
C21···C11 | 3.568 (7) | H16C···H14 | 2.4794 |
C26···O9iv | 3.355 (8) | H21···O17 | 2.4053 |
C2···H15 | 2.7823 | H22···H26A | 2.5067 |
C3···H15 | 2.9896 | H22···C3viii | 2.9950 |
C3···H22iii | 2.9950 | H22···C4viii | 2.9883 |
C4···H22iii | 2.9883 | H24···H26C | 2.4197 |
C5···H25i | 2.9870 | H24···O19ix | 2.7285 |
C6···H14i | 2.8841 | H25···O19 | 2.5791 |
C11···H4v | 3.0458 | H25···H16Axi | 2.5520 |
C12···H4v | 3.0292 | H25···C5ix | 2.9870 |
C13···H4v | 3.0400 | H25···H5ix | 2.4813 |
C14···H4v | 3.0030 | H26A···H22 | 2.5067 |
C15···H4v | 3.0647 | H26B···O9iv | 2.4950 |
C18···H4 | 2.9731 | H26C···H5xii | 2.4681 |
C18···H15 | 3.0949 | H26C···H24 | 2.4197 |
| | | |
C3—O17—C18 | 119.7 (2) | C23—C24—C25 | 120.7 (4) |
C2—C1—C6 | 118.9 (3) | C20—C25—C24 | 121.1 (4) |
C1—C2—C3 | 118.8 (3) | C2—C1—H1 | 120.65 |
C1—C2—C8 | 118.2 (3) | C6—C1—H1 | 120.48 |
C3—C2—C8 | 122.8 (3) | C3—C4—H4 | 120.22 |
O17—C3—C2 | 116.4 (2) | C5—C4—H4 | 120.22 |
O17—C3—C4 | 122.1 (3) | C4—C5—H5 | 120.42 |
C2—C3—C4 | 121.0 (3) | C6—C5—H5 | 120.34 |
C3—C4—C5 | 119.6 (3) | C10—C11—H11 | 119.54 |
C4—C5—C6 | 119.2 (4) | C12—C11—H11 | 119.59 |
F7—C6—C1 | 118.5 (3) | C11—C12—H12 | 119.50 |
F7—C6—C5 | 119.0 (3) | C13—C12—H12 | 119.54 |
C1—C6—C5 | 122.5 (4) | C13—C14—H14 | 119.04 |
O9—C8—C2 | 118.3 (3) | C15—C14—H14 | 118.98 |
O9—C8—C10 | 121.0 (3) | C10—C15—H15 | 120.03 |
C2—C8—C10 | 120.7 (3) | C14—C15—H15 | 120.16 |
C8—C10—C11 | 119.8 (3) | C13—C16—H16A | 109.47 |
C8—C10—C15 | 121.9 (3) | C13—C16—H16B | 109.48 |
C11—C10—C15 | 118.2 (3) | C13—C16—H16C | 109.43 |
C10—C11—C12 | 120.9 (3) | H16A—C16—H16B | 109.52 |
C11—C12—C13 | 121.0 (4) | H16A—C16—H16C | 109.44 |
C12—C13—C14 | 118.0 (4) | H16B—C16—H16C | 109.48 |
C12—C13—C16 | 121.0 (4) | C20—C21—H21 | 119.96 |
C14—C13—C16 | 121.0 (4) | C22—C21—H21 | 119.94 |
C13—C14—C15 | 122.0 (3) | C21—C22—H22 | 119.10 |
C10—C15—C14 | 119.8 (3) | C23—C22—H22 | 119.24 |
O17—C18—O19 | 122.9 (3) | C23—C24—H24 | 119.62 |
O17—C18—C20 | 110.8 (2) | C25—C24—H24 | 119.67 |
O19—C18—C20 | 126.2 (3) | C20—C25—H25 | 119.34 |
C18—C20—C21 | 122.8 (3) | C24—C25—H25 | 119.51 |
C18—C20—C25 | 118.7 (3) | C23—C26—H26A | 109.42 |
C21—C20—C25 | 118.3 (4) | C23—C26—H26B | 109.43 |
C20—C21—C22 | 120.1 (3) | C23—C26—H26C | 109.42 |
C21—C22—C23 | 121.7 (4) | H26A—C26—H26B | 109.49 |
C22—C23—C24 | 118.0 (4) | H26A—C26—H26C | 109.54 |
C22—C23—C26 | 122.4 (4) | H26B—C26—H26C | 109.53 |
C24—C23—C26 | 119.6 (4) | | |
| | | |
C3—O17—C18—C20 | −167.5 (3) | C8—C10—C15—C14 | 178.6 (3) |
C3—O17—C18—O19 | 9.9 (5) | C8—C10—C11—C12 | −176.7 (3) |
C18—O17—C3—C4 | −65.0 (4) | C15—C10—C11—C12 | 3.3 (5) |
C18—O17—C3—C2 | 123.5 (3) | C11—C10—C15—C14 | −1.4 (5) |
C6—C1—C2—C8 | 176.4 (3) | C10—C11—C12—C13 | −1.6 (6) |
C2—C1—C6—C5 | −0.5 (5) | C11—C12—C13—C16 | 177.5 (4) |
C6—C1—C2—C3 | 1.1 (4) | C11—C12—C13—C14 | −1.9 (6) |
C2—C1—C6—F7 | 179.8 (3) | C12—C13—C14—C15 | 3.8 (6) |
C8—C2—C3—C4 | −175.9 (3) | C16—C13—C14—C15 | −175.6 (4) |
C1—C2—C8—C10 | 138.3 (3) | C13—C14—C15—C10 | −2.2 (6) |
C3—C2—C8—O9 | 133.9 (4) | O17—C18—C20—C21 | −3.4 (5) |
C1—C2—C8—O9 | −41.3 (5) | O17—C18—C20—C25 | 171.6 (3) |
C1—C2—C3—C4 | −0.7 (5) | O19—C18—C20—C21 | 179.3 (4) |
C8—C2—C3—O17 | −4.3 (4) | O19—C18—C20—C25 | −5.7 (6) |
C3—C2—C8—C10 | −46.5 (4) | C18—C20—C21—C22 | 174.0 (3) |
C1—C2—C3—O17 | 170.8 (3) | C25—C20—C21—C22 | −1.0 (5) |
O17—C3—C4—C5 | −171.2 (3) | C18—C20—C25—C24 | −173.2 (4) |
C2—C3—C4—C5 | −0.1 (5) | C21—C20—C25—C24 | 2.0 (5) |
C3—C4—C5—C6 | 0.7 (6) | C20—C21—C22—C23 | −1.8 (6) |
C4—C5—C6—F7 | 179.3 (3) | C21—C22—C23—C24 | 3.4 (6) |
C4—C5—C6—C1 | −0.4 (6) | C21—C22—C23—C26 | −175.7 (4) |
C2—C8—C10—C11 | 150.0 (3) | C22—C23—C24—C25 | −2.4 (6) |
C2—C8—C10—C15 | −29.9 (5) | C26—C23—C24—C25 | 176.7 (4) |
O9—C8—C10—C15 | 149.6 (4) | C23—C24—C25—C20 | −0.3 (6) |
O9—C8—C10—C11 | −30.5 (5) | | |
Symmetry codes: (i) x−1/2, −y+1, z; (ii) −x+1, −y, z−1/2; (iii) x−1/2, −y, z; (iv) −x+1, −y, z+1/2; (v) −x+1/2, y, z−1/2; (vi) −x+1/2, y, z+1/2; (vii) x−1, y, z; (viii) x+1/2, −y, z; (ix) x+1/2, −y+1, z; (x) −x+1, −y+1, z−1/2; (xi) −x+1, −y+1, z+1/2; (xii) x+1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C26—H26B···O9iv | 0.96 | 2.49 | 3.355 (8) | 149 |
Symmetry code: (iv) −x+1, −y, z+1/2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.