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In the molecule of the title compound, C
18H
21F
2N
3, the 1,3,5-triazacyclohexane ring has a chair conformation. Intramolecular C—H
F and C—H
N hydrogen bonds may be effective in the stabilization of the structure.
Supporting information
CCDC reference: 624723
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.003 Å
- R factor = 0.058
- wR factor = 0.147
- Data-to-parameter ratio = 13.0
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
1 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
0 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
0 ALERT type 5 Informative message, check
Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR2002 (Burla et al., 2003); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).
1,3-Bis(2-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane
top
Crystal data top
C18H21F2N3 | Z = 2 |
Mr = 317.38 | F(000) = 336 |
Triclinic, P1 | Dx = 1.318 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.8130 (6) Å | Cell parameters from 9398 reflections |
b = 10.4780 (8) Å | θ = 3.3–25.0° |
c = 12.322 (1) Å | µ = 0.10 mm−1 |
α = 114.089 (4)° | T = 150 K |
β = 94.033 (4)° | Prism, colourless |
γ = 91.320 (5)° | 0.35 × 0.25 × 0.18 mm |
V = 799.74 (11) Å3 | |
Data collection top
Nonius KappaCCD area-detector diffractometer | 2248 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.084 |
Graphite monochromator | θmax = 25.0°, θmin = 3.3° |
φ scans, and ω scans with κ offsets | h = −8→8 |
9398 measured reflections | k = −12→12 |
2713 independent reflections | l = −14→14 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | H-atom parameters constrained |
wR(F2) = 0.147 | w = 1/[σ2(Fo2) + (0.0293P)2 + 1.3984P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max < 0.001 |
2713 reflections | Δρmax = 0.29 e Å−3 |
208 parameters | Δρmin = −0.28 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 1997) |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: none |
Special details top
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su'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 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 | x | y | z | Uiso*/Ueq | |
F1 | −0.08403 (19) | 0.34061 (14) | 0.21481 (11) | 0.0501 (5) | |
F2 | −0.04931 (19) | 0.35747 (15) | 0.52013 (12) | 0.0549 (5) | |
N1 | −0.0499 (3) | 0.06474 (19) | 0.17821 (14) | 0.0378 (6) | |
N2 | −0.0308 (3) | 0.0773 (2) | 0.38077 (14) | 0.0373 (6) | |
N3 | 0.0756 (3) | −0.12759 (19) | 0.21859 (14) | 0.0382 (6) | |
C1 | −0.0362 (3) | −0.0844 (2) | 0.13348 (17) | 0.0408 (7) | |
C2 | −0.1401 (3) | 0.1164 (3) | 0.29267 (17) | 0.0398 (7) | |
C3 | −0.0185 (3) | −0.0725 (2) | 0.33211 (17) | 0.0392 (7) | |
C11 | 0.1150 (3) | 0.1460 (2) | 0.17147 (16) | 0.0358 (7) | |
C12 | 0.0964 (3) | 0.2849 (2) | 0.19092 (17) | 0.0391 (7) | |
C13 | 0.2461 (3) | 0.3699 (3) | 0.18409 (18) | 0.0438 (7) | |
C14 | 0.4273 (3) | 0.3145 (3) | 0.15409 (18) | 0.0450 (8) | |
C15 | 0.4519 (3) | 0.1759 (3) | 0.13012 (18) | 0.0439 (8) | |
C16 | 0.2982 (3) | 0.0925 (3) | 0.13986 (17) | 0.0401 (7) | |
C21 | 0.1448 (3) | 0.1613 (2) | 0.43833 (16) | 0.0361 (7) | |
C22 | 0.1333 (3) | 0.3034 (3) | 0.50699 (18) | 0.0413 (7) | |
C23 | 0.2935 (3) | 0.3933 (3) | 0.56357 (19) | 0.0483 (8) | |
C24 | 0.4786 (3) | 0.3396 (3) | 0.55560 (18) | 0.0469 (8) | |
C25 | 0.4965 (3) | 0.1983 (3) | 0.49354 (17) | 0.0430 (7) | |
C26 | 0.3314 (3) | 0.1101 (3) | 0.43451 (17) | 0.0394 (7) | |
C31 | 0.0794 (3) | −0.2801 (2) | 0.17206 (19) | 0.0445 (8) | |
C32 | 0.2321 (3) | −0.3386 (3) | 0.08203 (19) | 0.0469 (8) | |
C33 | 0.4428 (4) | −0.2968 (3) | 0.1386 (2) | 0.0532 (9) | |
H1A | −0.17073 | −0.12974 | 0.11538 | 0.0490* | |
H1B | 0.02860 | −0.11751 | 0.05807 | 0.0490* | |
H2A | −0.27771 | 0.07721 | 0.27900 | 0.0477* | |
H2B | −0.14314 | 0.21967 | 0.32479 | 0.0477* | |
H3A | 0.05802 | −0.09808 | 0.39091 | 0.0470* | |
H3B | −0.15287 | −0.11710 | 0.31858 | 0.0470* | |
H13 | 0.22626 | 0.46500 | 0.19963 | 0.0525* | |
H14 | 0.53401 | 0.37193 | 0.15009 | 0.0541* | |
H15 | 0.57462 | 0.13692 | 0.10676 | 0.0527* | |
H16 | 0.31829 | −0.00253 | 0.12472 | 0.0481* | |
H23 | 0.27817 | 0.49043 | 0.60738 | 0.0580* | |
H24 | 0.59232 | 0.40008 | 0.59279 | 0.0563* | |
H25 | 0.62243 | 0.16057 | 0.49092 | 0.0516* | |
H26 | 0.34666 | 0.01293 | 0.39077 | 0.0473* | |
H31A | 0.10882 | −0.30729 | 0.23933 | 0.0534* | |
H31B | −0.05260 | −0.32226 | 0.13342 | 0.0534* | |
H32A | 0.20983 | −0.30448 | 0.01842 | 0.0563* | |
H32B | 0.21418 | −0.44206 | 0.04446 | 0.0563* | |
H33A | 0.53481 | −0.33610 | 0.07714 | 0.0798* | |
H33B | 0.46198 | −0.19445 | 0.17506 | 0.0798* | |
H33C | 0.46707 | −0.33282 | 0.19996 | 0.0798* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
F1 | 0.0454 (8) | 0.0587 (9) | 0.0517 (8) | 0.0143 (6) | 0.0128 (6) | 0.0262 (7) |
F2 | 0.0405 (8) | 0.0609 (9) | 0.0546 (8) | 0.0119 (6) | 0.0097 (6) | 0.0137 (7) |
N1 | 0.0364 (10) | 0.0501 (11) | 0.0281 (8) | 0.0014 (8) | 0.0058 (7) | 0.0169 (8) |
N2 | 0.0345 (10) | 0.0512 (12) | 0.0290 (8) | 0.0034 (8) | 0.0070 (7) | 0.0187 (8) |
N3 | 0.0418 (10) | 0.0480 (11) | 0.0272 (8) | −0.0005 (8) | 0.0061 (7) | 0.0175 (8) |
C1 | 0.0414 (13) | 0.0535 (14) | 0.0278 (10) | −0.0017 (10) | 0.0031 (8) | 0.0171 (10) |
C2 | 0.0326 (11) | 0.0578 (14) | 0.0317 (10) | 0.0037 (10) | 0.0064 (8) | 0.0206 (10) |
C3 | 0.0381 (12) | 0.0532 (14) | 0.0308 (10) | 0.0000 (10) | 0.0075 (8) | 0.0213 (10) |
C11 | 0.0362 (11) | 0.0500 (14) | 0.0225 (9) | 0.0031 (9) | 0.0039 (8) | 0.0159 (9) |
C12 | 0.0371 (12) | 0.0525 (14) | 0.0294 (10) | 0.0103 (10) | 0.0080 (8) | 0.0174 (9) |
C13 | 0.0513 (14) | 0.0474 (13) | 0.0354 (11) | 0.0023 (11) | 0.0070 (9) | 0.0194 (10) |
C14 | 0.0442 (14) | 0.0588 (16) | 0.0358 (11) | −0.0040 (11) | 0.0062 (9) | 0.0231 (11) |
C15 | 0.0386 (12) | 0.0643 (16) | 0.0342 (11) | 0.0074 (11) | 0.0102 (9) | 0.0243 (11) |
C16 | 0.0440 (13) | 0.0497 (14) | 0.0298 (10) | 0.0078 (10) | 0.0086 (8) | 0.0185 (10) |
C21 | 0.0346 (11) | 0.0510 (14) | 0.0254 (9) | 0.0025 (9) | 0.0068 (8) | 0.0179 (9) |
C22 | 0.0335 (12) | 0.0558 (15) | 0.0354 (10) | 0.0077 (10) | 0.0093 (8) | 0.0184 (10) |
C23 | 0.0492 (14) | 0.0522 (15) | 0.0389 (12) | 0.0010 (11) | 0.0078 (10) | 0.0135 (10) |
C24 | 0.0410 (13) | 0.0608 (16) | 0.0341 (11) | −0.0039 (11) | 0.0036 (9) | 0.0149 (11) |
C25 | 0.0340 (12) | 0.0648 (16) | 0.0313 (10) | 0.0067 (10) | 0.0060 (8) | 0.0203 (10) |
C26 | 0.0415 (12) | 0.0500 (13) | 0.0281 (10) | 0.0073 (10) | 0.0068 (8) | 0.0167 (9) |
C31 | 0.0486 (14) | 0.0494 (14) | 0.0377 (11) | −0.0011 (10) | 0.0065 (9) | 0.0198 (10) |
C32 | 0.0591 (15) | 0.0489 (14) | 0.0338 (11) | 0.0048 (11) | 0.0083 (10) | 0.0173 (10) |
C33 | 0.0533 (15) | 0.0641 (17) | 0.0470 (13) | 0.0072 (12) | 0.0127 (10) | 0.0261 (12) |
Geometric parameters (Å, º) top
F1—C12 | 1.372 (2) | C31—C32 | 1.525 (3) |
F2—C22 | 1.372 (3) | C32—C33 | 1.523 (3) |
N1—C1 | 1.437 (3) | C1—H1A | 0.9900 |
N1—C2 | 1.474 (3) | C1—H1B | 0.9900 |
N1—C11 | 1.422 (3) | C2—H2A | 0.9900 |
N2—C2 | 1.471 (3) | C2—H2B | 0.9900 |
N2—C3 | 1.441 (3) | C3—H3A | 0.9900 |
N2—C21 | 1.425 (3) | C3—H3B | 0.9900 |
N3—C1 | 1.475 (3) | C13—H13 | 0.9500 |
N3—C3 | 1.478 (3) | C14—H14 | 0.9500 |
N3—C31 | 1.463 (3) | C15—H15 | 0.9500 |
C11—C12 | 1.386 (3) | C16—H16 | 0.9500 |
C11—C16 | 1.395 (3) | C23—H23 | 0.9500 |
C12—C13 | 1.368 (3) | C24—H24 | 0.9500 |
C13—C14 | 1.386 (3) | C25—H25 | 0.9500 |
C14—C15 | 1.376 (5) | C26—H26 | 0.9500 |
C15—C16 | 1.391 (4) | C31—H31A | 0.9900 |
C21—C22 | 1.388 (4) | C31—H31B | 0.9900 |
C21—C26 | 1.388 (3) | C32—H32A | 0.9900 |
C22—C23 | 1.369 (3) | C32—H32B | 0.9900 |
C23—C24 | 1.386 (3) | C33—H33A | 0.9800 |
C24—C25 | 1.374 (4) | C33—H33B | 0.9800 |
C25—C26 | 1.392 (3) | C33—H33C | 0.9800 |
| | | |
F1···N1 | 2.756 (3) | H1A···H31B | 2.2800 |
F1···C2 | 2.904 (4) | H1B···C16 | 2.6400 |
F1···C14i | 3.341 (2) | H1B···C32 | 2.8300 |
F2···C24i | 3.288 (2) | H1B···H16 | 2.2100 |
F2···N2 | 2.741 (3) | H1B···H32A | 2.2400 |
F2···C2 | 2.920 (3) | H1B···C11iii | 2.8200 |
F1···H2B | 2.2500 | H1B···C12iii | 2.9000 |
F1···H14i | 2.7300 | H2A···C15i | 3.0000 |
F1···H23ii | 2.6500 | H2A···C25i | 2.9800 |
F1···H32Aiii | 2.8100 | H2A···H1A | 2.4500 |
F2···H2B | 2.2800 | H2A···H3B | 2.4400 |
F2···H24i | 2.6400 | H2A···H15i | 2.5900 |
N1···F1 | 2.756 (3) | H2A···H25i | 2.5400 |
N2···F2 | 2.741 (3) | H2B···F1 | 2.2500 |
N3···C26 | 3.171 (3) | H2B···F2 | 2.2800 |
N3···C16 | 3.230 (4) | H2B···C12 | 2.6600 |
N1···H15i | 2.8600 | H2B···C22 | 2.6600 |
N2···H3Aiv | 2.7500 | H3A···C26 | 2.6900 |
N2···H25i | 2.7900 | H3A···H26 | 2.2600 |
N3···H16 | 2.6800 | H3A···H31A | 2.2800 |
N3···H26 | 2.6200 | H3A···N2iv | 2.7500 |
N3···H33B | 2.7700 | H3A···C21iv | 2.8800 |
C1···C11iii | 3.542 (3) | H3B···H1A | 2.4500 |
C2···F1 | 2.904 (4) | H3B···H2A | 2.4400 |
C2···F2 | 2.920 (3) | H3B···H31B | 2.5600 |
C2···C25i | 3.496 (3) | H13···C31x | 3.0100 |
C2···C15i | 3.528 (3) | H13···C32x | 2.9600 |
C3···C21iv | 3.473 (3) | H13···H31Ax | 2.4000 |
C11···C1iii | 3.542 (3) | H13···H32Bx | 2.4700 |
C11···C21 | 3.218 (3) | H13···H24vi | 2.5700 |
C14···F1v | 3.341 (2) | H14···F1v | 2.7300 |
C15···C2v | 3.528 (3) | H15···N1v | 2.8600 |
C16···C26 | 3.550 (3) | H15···C2v | 2.9800 |
C16···N3 | 3.230 (4) | H15···H2Av | 2.5900 |
C21···C11 | 3.218 (3) | H16···N3 | 2.6800 |
C21···C3iv | 3.473 (3) | H16···C1 | 2.5700 |
C24···F2v | 3.288 (2) | H16···H1B | 2.2100 |
C25···C2v | 3.496 (3) | H16···H33B | 2.5300 |
C26···N3 | 3.171 (3) | H23···F1ii | 2.6500 |
C26···C16 | 3.550 (3) | H24···F2v | 2.6400 |
C1···H16 | 2.5700 | H24···C13vi | 2.9400 |
C1···H32A | 2.8300 | H24···H13vi | 2.5700 |
C2···H25i | 2.9100 | H25···N2v | 2.7900 |
C2···H15i | 2.9800 | H25···C2v | 2.9100 |
C3···H26 | 2.5700 | H25···H2Av | 2.5400 |
C11···H1Biii | 2.8200 | H26···N3 | 2.6200 |
C12···H1Biii | 2.9000 | H26···C3 | 2.5700 |
C12···H2B | 2.6600 | H26···H3A | 2.2600 |
C13···H24vi | 2.9400 | H31A···H3A | 2.2800 |
C14···H33Avii | 2.9800 | H31A···H13ix | 2.4000 |
C15···H2Av | 3.0000 | H31A···H33C | 2.5200 |
C16···H1B | 2.6400 | H31B···H1A | 2.2800 |
C21···H3Aiv | 2.8800 | H31B···H3B | 2.5600 |
C22···H2B | 2.6600 | H32A···C1 | 2.8300 |
C24···H33Cviii | 3.0400 | H32A···H1B | 2.2400 |
C25···H2Av | 2.9800 | H32A···F1iii | 2.8100 |
C26···H3A | 2.6900 | H32B···H13ix | 2.4700 |
C31···H13ix | 3.0100 | H33A···C14vii | 2.9800 |
C32···H1B | 2.8300 | H33B···N3 | 2.7700 |
C32···H13ix | 2.9600 | H33B···H16 | 2.5300 |
H1A···H2A | 2.4500 | H33C···H31A | 2.5200 |
H1A···H3B | 2.4500 | H33C···C24viii | 3.0400 |
| | | |
C1—N1—C2 | 109.7 (2) | N2—C2—H2A | 109.00 |
C1—N1—C11 | 117.99 (18) | N2—C2—H2B | 109.00 |
C2—N1—C11 | 116.51 (18) | H2A—C2—H2B | 108.00 |
C2—N2—C3 | 109.36 (17) | N2—C3—H3A | 109.00 |
C2—N2—C21 | 115.3 (2) | N2—C3—H3B | 109.00 |
C3—N2—C21 | 117.53 (19) | N3—C3—H3A | 109.00 |
C1—N3—C3 | 108.29 (17) | N3—C3—H3B | 109.00 |
C1—N3—C31 | 111.11 (16) | H3A—C3—H3B | 108.00 |
C3—N3—C31 | 110.18 (18) | C12—C13—H13 | 121.00 |
N1—C1—N3 | 112.71 (16) | C14—C13—H13 | 121.00 |
N1—C2—N2 | 111.80 (19) | C13—C14—H14 | 120.00 |
N2—C3—N3 | 112.67 (18) | C15—C14—H14 | 120.00 |
N1—C11—C12 | 120.11 (19) | C14—C15—H15 | 120.00 |
N1—C11—C16 | 123.8 (2) | C16—C15—H15 | 120.00 |
C12—C11—C16 | 116.1 (2) | C11—C16—H16 | 119.00 |
F1—C12—C11 | 118.61 (19) | C15—C16—H16 | 119.00 |
F1—C12—C13 | 117.4 (2) | C22—C23—H23 | 121.00 |
C11—C12—C13 | 124.0 (2) | C24—C23—H23 | 121.00 |
C12—C13—C14 | 118.7 (3) | C23—C24—H24 | 120.00 |
C13—C14—C15 | 119.7 (2) | C25—C24—H24 | 120.00 |
C14—C15—C16 | 120.4 (2) | C24—C25—H25 | 120.00 |
C11—C16—C15 | 121.1 (3) | C26—C25—H25 | 120.00 |
N2—C21—C22 | 119.54 (19) | C21—C26—H26 | 119.00 |
N2—C21—C26 | 124.4 (2) | C25—C26—H26 | 119.00 |
C22—C21—C26 | 116.0 (2) | N3—C31—H31A | 109.00 |
F2—C22—C21 | 118.3 (2) | N3—C31—H31B | 109.00 |
F2—C22—C23 | 117.7 (2) | C32—C31—H31A | 109.00 |
C21—C22—C23 | 124.0 (2) | C32—C31—H31B | 109.00 |
C22—C23—C24 | 118.6 (3) | H31A—C31—H31B | 108.00 |
C23—C24—C25 | 119.6 (2) | C31—C32—H32A | 109.00 |
C24—C25—C26 | 120.5 (2) | C31—C32—H32B | 109.00 |
C21—C26—C25 | 121.3 (3) | C33—C32—H32A | 109.00 |
N3—C31—C32 | 112.6 (2) | C33—C32—H32B | 109.00 |
C31—C32—C33 | 112.67 (18) | H32A—C32—H32B | 108.00 |
N1—C1—H1A | 109.00 | C32—C33—H33A | 109.00 |
N1—C1—H1B | 109.00 | C32—C33—H33B | 109.00 |
N3—C1—H1A | 109.00 | C32—C33—H33C | 109.00 |
N3—C1—H1B | 109.00 | H33A—C33—H33B | 109.00 |
H1A—C1—H1B | 108.00 | H33A—C33—H33C | 110.00 |
N1—C2—H2A | 109.00 | H33B—C33—H33C | 109.00 |
N1—C2—H2B | 109.00 | | |
| | | |
C2—N1—C1—N3 | −56.9 (2) | N1—C11—C12—F1 | −1.0 (3) |
C11—N1—C1—N3 | 79.8 (2) | C16—C11—C12—F1 | 175.92 (16) |
C11—N1—C2—N2 | −81.1 (3) | N1—C11—C12—C13 | −178.77 (18) |
C2—N1—C11—C12 | −59.0 (3) | N1—C11—C16—C15 | 177.38 (18) |
C1—N1—C2—N2 | 56.3 (2) | C16—C11—C12—C13 | −1.9 (3) |
C2—N1—C11—C16 | 124.4 (2) | C11—C12—C13—C14 | 1.1 (3) |
C1—N1—C11—C12 | 167.22 (17) | F1—C12—C13—C14 | −176.75 (17) |
C1—N1—C11—C16 | −9.4 (3) | C12—C13—C14—C15 | 1.0 (3) |
C21—N2—C3—N3 | −76.6 (2) | C13—C14—C15—C16 | −2.2 (3) |
C3—N2—C21—C26 | 10.5 (3) | C14—C15—C16—C11 | 1.4 (3) |
C3—N2—C2—N1 | −56.4 (3) | N2—C21—C26—C25 | −179.6 (2) |
C21—N2—C2—N1 | 78.7 (3) | N2—C21—C22—F2 | 2.1 (3) |
C2—N2—C3—N3 | 57.4 (2) | N2—C21—C22—C23 | −178.5 (2) |
C2—N2—C21—C26 | −120.8 (2) | C26—C21—C22—C23 | 3.7 (4) |
C2—N2—C21—C22 | 61.6 (3) | C26—C21—C22—F2 | −175.8 (2) |
C3—N2—C21—C22 | −167.08 (19) | C22—C21—C26—C25 | −1.9 (3) |
C1—N3—C3—N2 | −56.9 (2) | F2—C22—C23—C24 | 177.3 (2) |
C31—N3—C3—N2 | −178.56 (17) | C21—C22—C23—C24 | −2.2 (4) |
C31—N3—C1—N1 | 177.65 (17) | C22—C23—C24—C25 | −1.2 (4) |
C3—N3—C1—N1 | 56.5 (2) | C23—C24—C25—C26 | 2.8 (4) |
C3—N3—C31—C32 | −160.20 (17) | C24—C25—C26—C21 | −1.2 (4) |
C1—N3—C31—C32 | 79.8 (2) | N3—C31—C32—C33 | 67.5 (3) |
C12—C11—C16—C15 | 0.6 (3) | | |
Symmetry codes: (i) x−1, y, z; (ii) −x, −y+1, −z+1; (iii) −x, −y, −z; (iv) −x, −y, −z+1; (v) x+1, y, z; (vi) −x+1, −y+1, −z+1; (vii) −x+1, −y, −z; (viii) −x+1, −y, −z+1; (ix) x, y−1, z; (x) x, y+1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2B···F1 | 0.9900 | 2.2500 | 2.904 (4) | 123.00 |
C2—H2B···F2 | 0.9900 | 2.2800 | 2.920 (3) | 121.00 |
C26—H26···N3 | 0.9500 | 2.6200 | 3.171 (3) | 118.00 |
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