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In the title molecule, C
17H
19NO
4, the piperidine ring adopts a twist-boat conformation. The acetyl group at position 1 has a bisectional orientation. The planar furyl rings at positions 2 and 6 have axial and bisectional orientations, respectively. The methyl groups at positions 3 and 5 have bisectional and equatorial orientations, respectively. In the crystal structure, the molecules are stabilized by inter- and intramolecular C—H
O hydrogen bonds.
Supporting information
CCDC reference: 636122
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.052
- wR factor = 0.164
- Data-to-parameter ratio = 23.1
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) ... 2.79 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for O62 - C61 .. 6.43 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
3 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
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: PLATON (Spek, 2003).
1-Acetyl-r-2,c-6-di-2-furyl-3,5-dimethylpiperidin-4-one
top
Crystal data top
C17H19NO4 | F(000) = 640 |
Mr = 301.33 | Dx = 1.280 Mg m−3 |
Monoclinic, P21/c | Melting point: 389 K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1342 (7) Å | Cell parameters from 6242 reflections |
b = 15.726 (1) Å | θ = 2.3–27.3° |
c = 11.1749 (8) Å | µ = 0.09 mm−1 |
β = 103.055 (3)° | T = 293 K |
V = 1563.72 (19) Å3 | Plate, colourless |
Z = 4 | 0.20 × 0.15 × 0.15 mm |
Data collection top
Bruker SMART diffractometer | 4676 independent reflections |
Radiation source: fine-focus sealed tube | 3038 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
ω scans | θmax = 30.4°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | h = −12→12 |
Tmin = 0.982, Tmax = 0.986 | k = −22→22 |
20527 measured reflections | l = −15→15 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.164 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0737P)2 + 0.2676P] where P = (Fo2 + 2Fc2)/3 |
4676 reflections | (Δ/σ)max < 0.001 |
202 parameters | Δρmax = 0.21 e Å−3 |
0 restraints | Δρmin = −0.22 e Å−3 |
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 | |
O4 | 0.47459 (16) | 0.13627 (10) | −0.06897 (12) | 0.0874 (5) | |
O11 | 0.53975 (16) | 0.10815 (9) | 0.41221 (12) | 0.0774 (5) | |
O22 | 0.86987 (14) | 0.21802 (10) | 0.39494 (12) | 0.0808 (5) | |
O62 | 0.93782 (15) | −0.00012 (11) | 0.33444 (11) | 0.0857 (5) | |
N1 | 0.65381 (12) | 0.10529 (7) | 0.25387 (9) | 0.0416 (3) | |
C2 | 0.64212 (15) | 0.19815 (9) | 0.24175 (13) | 0.0461 (4) | |
C3 | 0.55209 (18) | 0.22048 (9) | 0.11146 (14) | 0.0546 (5) | |
C4 | 0.57230 (18) | 0.15217 (10) | 0.02120 (13) | 0.0535 (5) | |
C5 | 0.72026 (17) | 0.10586 (10) | 0.05017 (12) | 0.0489 (4) | |
C6 | 0.74067 (15) | 0.06111 (9) | 0.17609 (11) | 0.0432 (4) | |
C11 | 0.59485 (15) | 0.06621 (10) | 0.34150 (12) | 0.0492 (4) | |
C12 | 0.5941 (2) | −0.02894 (11) | 0.34692 (14) | 0.0596 (5) | |
C21 | 0.79151 (18) | 0.24001 (10) | 0.27919 (16) | 0.0595 (5) | |
C23 | 1.0007 (3) | 0.2617 (2) | 0.4150 (3) | 0.1130 (10) | |
C24 | 1.0080 (3) | 0.30889 (19) | 0.3199 (4) | 0.1204 (13) | |
C25 | 0.8703 (3) | 0.29585 (14) | 0.2284 (3) | 0.0905 (8) | |
C31 | 0.3874 (2) | 0.23573 (15) | 0.1082 (2) | 0.0867 (8) | |
C51 | 0.7401 (2) | 0.04315 (13) | −0.04883 (15) | 0.0706 (6) | |
C61 | 0.90431 (17) | 0.05356 (11) | 0.23654 (13) | 0.0538 (5) | |
C63 | 1.0906 (3) | 0.0043 (2) | 0.3776 (2) | 0.0965 (9) | |
C64 | 1.1509 (2) | 0.05743 (18) | 0.3123 (2) | 0.0905 (9) | |
C65 | 1.0303 (2) | 0.08906 (14) | 0.2198 (2) | 0.0776 (7) | |
H2 | 0.58234 | 0.21758 | 0.29911 | 0.0553* | |
H3 | 0.59345 | 0.27345 | 0.08671 | 0.0655* | |
H5 | 0.79986 | 0.14863 | 0.05773 | 0.0586* | |
H6 | 0.70013 | 0.00341 | 0.16117 | 0.0518* | |
H12A | 0.54545 | −0.04704 | 0.41029 | 0.0895* | |
H12B | 0.69555 | −0.04961 | 0.36465 | 0.0895* | |
H12C | 0.54062 | −0.05116 | 0.26929 | 0.0895* | |
H23 | 1.07548 | 0.25857 | 0.48680 | 0.1355* | |
H24 | 1.08719 | 0.34423 | 0.31260 | 0.1446* | |
H25 | 0.84238 | 0.32078 | 0.15114 | 0.1085* | |
H31A | 0.33701 | 0.25435 | 0.02756 | 0.1300* | |
H31B | 0.37833 | 0.27862 | 0.16722 | 0.1300* | |
H31C | 0.34238 | 0.18388 | 0.12768 | 0.1300* | |
H51A | 0.66162 | 0.00133 | −0.06038 | 0.1059* | |
H51B | 0.83593 | 0.01553 | −0.02399 | 0.1059* | |
H51C | 0.73536 | 0.07306 | −0.12450 | 0.1059* | |
H63 | 1.14429 | −0.02631 | 0.44446 | 0.1156* | |
H64 | 1.25200 | 0.07153 | 0.32408 | 0.1085* | |
H65 | 1.03797 | 0.12768 | 0.15848 | 0.0931* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O4 | 0.0871 (9) | 0.1003 (10) | 0.0588 (7) | 0.0066 (8) | −0.0168 (7) | −0.0138 (7) |
O11 | 0.1005 (10) | 0.0783 (8) | 0.0709 (8) | −0.0033 (7) | 0.0561 (8) | −0.0065 (6) |
O22 | 0.0526 (7) | 0.1121 (10) | 0.0708 (8) | −0.0071 (6) | −0.0005 (6) | −0.0317 (8) |
O62 | 0.0649 (8) | 0.1320 (12) | 0.0542 (7) | 0.0103 (8) | 0.0011 (6) | 0.0145 (8) |
N1 | 0.0426 (5) | 0.0472 (6) | 0.0368 (5) | −0.0006 (4) | 0.0130 (4) | −0.0027 (4) |
C2 | 0.0460 (7) | 0.0465 (7) | 0.0472 (7) | −0.0018 (5) | 0.0132 (6) | −0.0077 (6) |
C3 | 0.0577 (9) | 0.0457 (7) | 0.0571 (9) | −0.0034 (6) | 0.0062 (7) | 0.0038 (6) |
C4 | 0.0624 (9) | 0.0553 (8) | 0.0398 (7) | −0.0094 (6) | 0.0050 (6) | 0.0052 (6) |
C5 | 0.0564 (8) | 0.0572 (8) | 0.0349 (6) | −0.0090 (6) | 0.0142 (6) | −0.0029 (6) |
C6 | 0.0481 (7) | 0.0492 (7) | 0.0336 (6) | −0.0011 (5) | 0.0119 (5) | −0.0046 (5) |
C11 | 0.0467 (7) | 0.0634 (8) | 0.0384 (7) | −0.0057 (6) | 0.0118 (5) | −0.0010 (6) |
C12 | 0.0702 (10) | 0.0635 (9) | 0.0454 (8) | −0.0126 (7) | 0.0137 (7) | 0.0051 (7) |
C21 | 0.0528 (8) | 0.0584 (9) | 0.0675 (10) | −0.0086 (7) | 0.0141 (7) | −0.0234 (8) |
C23 | 0.0569 (12) | 0.143 (2) | 0.132 (2) | −0.0243 (14) | 0.0066 (14) | −0.070 (2) |
C24 | 0.0729 (15) | 0.1074 (19) | 0.187 (3) | −0.0478 (14) | 0.0423 (18) | −0.067 (2) |
C25 | 0.0871 (14) | 0.0683 (11) | 0.1223 (18) | −0.0318 (10) | 0.0370 (13) | −0.0248 (12) |
C31 | 0.0638 (11) | 0.0927 (14) | 0.0940 (15) | 0.0219 (10) | −0.0025 (10) | −0.0051 (12) |
C51 | 0.0920 (13) | 0.0822 (12) | 0.0432 (8) | −0.0032 (10) | 0.0269 (8) | −0.0117 (8) |
C61 | 0.0518 (8) | 0.0699 (9) | 0.0407 (7) | 0.0090 (7) | 0.0127 (6) | −0.0099 (7) |
C63 | 0.0624 (12) | 0.155 (2) | 0.0615 (12) | 0.0276 (13) | −0.0083 (9) | −0.0106 (14) |
C64 | 0.0461 (9) | 0.141 (2) | 0.0831 (14) | 0.0128 (11) | 0.0118 (9) | −0.0308 (14) |
C65 | 0.0521 (9) | 0.1000 (14) | 0.0831 (13) | 0.0046 (9) | 0.0206 (9) | −0.0001 (11) |
Geometric parameters (Å, º) top
O4—C4 | 1.212 (2) | C63—C64 | 1.310 (4) |
O11—C11 | 1.222 (2) | C64—C65 | 1.420 (3) |
O22—C21 | 1.374 (2) | C2—H2 | 0.9800 |
O22—C23 | 1.353 (3) | C3—H3 | 0.9800 |
O62—C61 | 1.361 (2) | C5—H5 | 0.9800 |
O62—C63 | 1.371 (3) | C6—H6 | 0.9800 |
N1—C2 | 1.4682 (18) | C12—H12A | 0.9600 |
N1—C6 | 1.4762 (17) | C12—H12B | 0.9600 |
N1—C11 | 1.3656 (17) | C12—H12C | 0.9600 |
C2—C3 | 1.542 (2) | C23—H23 | 0.9300 |
C2—C21 | 1.487 (2) | C24—H24 | 0.9300 |
C3—C4 | 1.513 (2) | C25—H25 | 0.9300 |
C3—C31 | 1.516 (3) | C31—H31A | 0.9600 |
C4—C5 | 1.505 (2) | C31—H31B | 0.9600 |
C5—C6 | 1.5465 (19) | C31—H31C | 0.9600 |
C5—C51 | 1.523 (2) | C51—H51A | 0.9600 |
C6—C61 | 1.500 (2) | C51—H51B | 0.9600 |
C11—C12 | 1.498 (2) | C51—H51C | 0.9600 |
C21—C25 | 1.340 (3) | C63—H63 | 0.9300 |
C23—C24 | 1.310 (5) | C64—H64 | 0.9300 |
C24—C25 | 1.445 (5) | C65—H65 | 0.9300 |
C61—C65 | 1.330 (3) | | |
| | | |
O22···N1 | 2.8491 (18) | C25···H5 | 2.9800 |
O22···C11 | 3.419 (2) | C25···H51Civ | 3.0600 |
O22···C61 | 3.190 (2) | C31···H23x | 2.8700 |
O22···C65 | 3.374 (3) | C61···H12B | 3.0900 |
O62···C12 | 3.206 (2) | C61···H51B | 2.9000 |
O62···C11 | 3.320 (2) | C63···H25vii | 2.9800 |
O62···N1 | 3.0386 (19) | C65···H5 | 2.6200 |
O62···C63i | 3.287 (3) | H2···O11 | 2.2200 |
O4···H51A | 2.7100 | H2···H31B | 2.3100 |
O4···H31A | 2.6100 | H3···C25 | 2.6900 |
O4···H31C | 2.8400 | H3···H25 | 2.3500 |
O4···H6ii | 2.7700 | H3···O11xi | 2.6600 |
O4···H12Cii | 2.5800 | H5···C2 | 2.8700 |
O4···H51C | 2.7800 | H5···C21 | 2.8800 |
O11···H2 | 2.2200 | H5···C25 | 2.9800 |
O11···H64iii | 2.6500 | H5···C65 | 2.6200 |
O11···H3iv | 2.6600 | H5···H65 | 2.2400 |
O11···H12Av | 2.4800 | H5···C23xi | 3.0400 |
O62···H12B | 2.4400 | H6···C12 | 2.5300 |
O62···H63i | 2.7700 | H6···H12B | 2.4300 |
N1···O22 | 2.8491 (18) | H6···H12C | 2.2600 |
N1···O62 | 3.0386 (19) | H6···H51A | 2.4200 |
C5···C21 | 3.267 (2) | H6···O4ii | 2.7700 |
C11···O62 | 3.320 (2) | H12A···O11v | 2.4800 |
C11···O22 | 3.419 (2) | H12B···O62 | 2.4400 |
C12···C61 | 3.580 (2) | H12B···C6 | 2.8300 |
C12···O62 | 3.206 (2) | H12B···C61 | 3.0900 |
C21···C61 | 3.179 (2) | H12B···H6 | 2.4300 |
C21···C5 | 3.267 (2) | H12B···H63i | 2.5900 |
C21···C65 | 3.389 (3) | H12C···C6 | 2.9000 |
C23···C65 | 3.531 (4) | H12C···H6 | 2.2600 |
C25···C65 | 3.576 (3) | H12C···O4ii | 2.5800 |
C25···C63vi | 3.531 (4) | H23···C31ix | 2.8700 |
C61···C12 | 3.580 (2) | H23···H31Aix | 2.3400 |
C61···C21 | 3.179 (2) | H25···C3 | 3.0300 |
C61···O22 | 3.190 (2) | H25···H3 | 2.3500 |
C63···C63i | 3.505 (3) | H25···C63vi | 2.9800 |
C63···O62i | 3.287 (3) | H31A···O4 | 2.6100 |
C63···C25vii | 3.531 (4) | H31A···C23x | 3.0600 |
C65···C21 | 3.389 (3) | H31A···H23x | 2.3400 |
C65···C25 | 3.576 (3) | H31B···H2 | 2.3100 |
C65···C23 | 3.531 (4) | H31B···C12xii | 3.0400 |
C65···O22 | 3.374 (3) | H31C···O4 | 2.8400 |
C2···H5 | 2.8700 | H51A···O4 | 2.7100 |
C3···H25 | 3.0300 | H51A···H6 | 2.4200 |
C5···H65 | 2.9000 | H51B···C61 | 2.9000 |
C6···H12B | 2.8300 | H51C···O4 | 2.7800 |
C6···H12C | 2.9000 | H51C···C25xi | 3.0600 |
C11···H64iii | 3.0900 | H63···O62i | 2.7700 |
C11···H63i | 3.0400 | H63···C11i | 3.0400 |
C12···H6 | 2.5300 | H63···C12i | 3.0600 |
C12···H63i | 3.0600 | H63···H12Bi | 2.5900 |
C12···H31Bviii | 3.0400 | H64···O11xiii | 2.6500 |
C21···H5 | 2.8800 | H64···C11xiii | 3.0900 |
C23···H5iv | 3.0400 | H65···C5 | 2.9000 |
C23···H31Aix | 3.0600 | H65···H5 | 2.2400 |
C25···H3 | 2.6900 | | |
| | | |
C21—O22—C23 | 106.33 (18) | C4—C3—H3 | 108.00 |
C61—O62—C63 | 106.11 (16) | C31—C3—H3 | 108.00 |
C2—N1—C6 | 116.83 (10) | C4—C5—H5 | 107.00 |
C2—N1—C11 | 118.78 (11) | C6—C5—H5 | 107.00 |
C6—N1—C11 | 124.19 (11) | C51—C5—H5 | 107.00 |
N1—C2—C3 | 109.01 (11) | N1—C6—H6 | 108.00 |
N1—C2—C21 | 111.79 (12) | C5—C6—H6 | 108.00 |
C3—C2—C21 | 115.11 (13) | C61—C6—H6 | 108.00 |
C2—C3—C4 | 110.39 (12) | C11—C12—H12A | 109.00 |
C2—C3—C31 | 111.93 (14) | C11—C12—H12B | 109.00 |
C4—C3—C31 | 111.48 (14) | C11—C12—H12C | 109.00 |
O4—C4—C3 | 121.53 (15) | H12A—C12—H12B | 109.00 |
O4—C4—C5 | 122.42 (15) | H12A—C12—H12C | 109.00 |
C3—C4—C5 | 116.05 (13) | H12B—C12—H12C | 109.00 |
C4—C5—C6 | 109.50 (12) | O22—C23—H23 | 124.00 |
C4—C5—C51 | 113.93 (12) | C24—C23—H23 | 125.00 |
C6—C5—C51 | 110.89 (13) | C23—C24—H24 | 126.00 |
N1—C6—C5 | 110.56 (11) | C25—C24—H24 | 126.00 |
N1—C6—C61 | 112.68 (11) | C21—C25—H25 | 127.00 |
C5—C6—C61 | 110.42 (12) | C24—C25—H25 | 128.00 |
O11—C11—N1 | 120.51 (15) | C3—C31—H31A | 109.00 |
O11—C11—C12 | 120.46 (14) | C3—C31—H31B | 110.00 |
N1—C11—C12 | 119.00 (13) | C3—C31—H31C | 109.00 |
O22—C21—C2 | 113.78 (14) | H31A—C31—H31B | 109.00 |
O22—C21—C25 | 110.39 (19) | H31A—C31—H31C | 109.00 |
C2—C21—C25 | 135.83 (19) | H31B—C31—H31C | 109.00 |
O22—C23—C24 | 111.0 (3) | C5—C51—H51A | 109.00 |
C23—C24—C25 | 107.3 (3) | C5—C51—H51B | 109.00 |
C21—C25—C24 | 105.0 (3) | C5—C51—H51C | 109.00 |
O62—C61—C6 | 115.57 (13) | H51A—C51—H51B | 109.00 |
O62—C61—C65 | 109.20 (15) | H51A—C51—H51C | 109.00 |
C6—C61—C65 | 135.21 (16) | H51B—C51—H51C | 109.00 |
O62—C63—C64 | 111.0 (2) | O62—C63—H63 | 124.00 |
C63—C64—C65 | 105.93 (19) | C64—C63—H63 | 124.00 |
C61—C65—C64 | 107.72 (18) | C63—C64—H64 | 127.00 |
N1—C2—H2 | 107.00 | C65—C64—H64 | 127.00 |
C3—C2—H2 | 107.00 | C61—C65—H65 | 126.00 |
C21—C2—H2 | 107.00 | C64—C65—H65 | 126.00 |
C2—C3—H3 | 108.00 | | |
| | | |
N1—C2—C3—C4 | −28.97 (16) | C21—C2—C3—C4 | 97.55 (15) |
C2—C3—C4—C5 | −30.22 (18) | C21—C2—C3—C31 | −137.65 (15) |
C3—C4—C5—C6 | 60.09 (17) | N1—C2—C21—O22 | −54.08 (17) |
C4—C5—C6—N1 | −25.83 (16) | C3—C2—C21—O22 | −179.16 (13) |
C5—C6—N1—C2 | −34.76 (15) | C31—C3—C4—O4 | 24.9 (2) |
C6—N1—C2—C3 | 65.28 (15) | C2—C3—C4—O4 | 149.93 (16) |
C23—O22—C21—C25 | −0.2 (2) | C31—C3—C4—C5 | −155.27 (15) |
C21—O22—C23—C24 | 0.1 (3) | O4—C4—C5—C6 | −120.06 (16) |
C23—O22—C21—C2 | −179.36 (18) | C3—C4—C5—C51 | −175.09 (14) |
C61—O62—C63—C64 | 0.3 (3) | O4—C4—C5—C51 | 4.8 (2) |
C63—O62—C61—C6 | −178.26 (17) | C51—C5—C6—C61 | 82.22 (16) |
C63—O62—C61—C65 | 0.3 (2) | C51—C5—C6—N1 | −152.39 (13) |
C2—N1—C11—O11 | −3.4 (2) | H5—C5—C6—H6 | −152.1 (1) |
C11—N1—C2—C21 | 111.94 (14) | C4—C5—C6—C61 | −151.22 (13) |
C11—N1—C6—C61 | −85.42 (16) | C5—C6—C61—C65 | 15.4 (3) |
C6—N1—C11—C12 | −10.75 (19) | C5—C6—C61—O62 | −166.55 (13) |
C11—N1—C2—C3 | −119.66 (13) | N1—C6—C61—O62 | 69.27 (17) |
C6—N1—C11—O11 | 171.27 (13) | N1—C6—C61—C65 | −108.7 (2) |
C2—N1—C6—C61 | 89.34 (14) | C2—C21—C25—C24 | 179.2 (2) |
C11—N1—C6—C5 | 150.47 (12) | O22—C21—C25—C24 | 0.2 (3) |
C6—N1—C2—C21 | −63.12 (15) | O22—C23—C24—C25 | 0.1 (3) |
C2—N1—C11—C12 | 174.58 (12) | C23—C24—C25—C21 | −0.2 (3) |
N1—C2—C21—C25 | 127.0 (2) | O62—C61—C65—C64 | −0.7 (2) |
C3—C2—C21—C25 | 2.0 (3) | C6—C61—C65—C64 | 177.44 (19) |
N1—C2—C3—C31 | 95.83 (15) | O62—C63—C64—C65 | −0.7 (3) |
H2—C2—C3—H3 | 98.8 (2) | C63—C64—C65—C61 | 0.8 (3) |
Symmetry codes: (i) −x+2, −y, −z+1; (ii) −x+1, −y, −z; (iii) x−1, y, z; (iv) x, −y+1/2, z+1/2; (v) −x+1, −y, −z+1; (vi) −x+2, y+1/2, −z+1/2; (vii) −x+2, y−1/2, −z+1/2; (viii) −x+1, y−1/2, −z+1/2; (ix) x+1, −y+1/2, z+1/2; (x) x−1, −y+1/2, z−1/2; (xi) x, −y+1/2, z−1/2; (xii) −x+1, y+1/2, −z+1/2; (xiii) x+1, y, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2···O11 | 0.98 | 2.22 | 2.704 (2) | 109 |
C12—H12A···O11v | 0.96 | 2.48 | 3.432 (2) | 170 |
C12—H12B···O62 | 0.96 | 2.44 | 3.206 (2) | 137 |
C12—H12C···O4ii | 0.96 | 2.58 | 3.466 (2) | 153 |
Symmetry codes: (ii) −x+1, −y, −z; (v) −x+1, −y, −z+1. |
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