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The title compound {alternative name: 2,5-dioxo-3-pyrrolidin-1-yl 4-[(2,5-dioxo-3-pyrrolin-1-yl)methyl]cyclohexanecarboxylate}, C16H18N2O6, crystallizes as discrete molecules separated by normal van der Waals interactions. The succinimide ester and maleimide subunits occupy equatorial positions on the cyclohexane ring.
Supporting information
CCDC reference: 270490
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C) = 0.003 Å
- R factor = 0.043
- wR factor = 0.132
- Data-to-parameter ratio = 17.6
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT432_ALERT_2_C Short Inter X...Y Contact O6 .. C1 .. 2.93 Ang.
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
1 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
Data collection: MSC/AFC7 Diffractometer Control Software for Windows
(Molecular Structure Corporation, 1999); cell refinement: MSC/AFC7 Diffractometer Control Software for Windows; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 2001); program(s) used to solve structure: TEXSAN for Windows; program(s) used to refine structure: TEXSAN for Windows and SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: TEXSAN for Windows and PLATON (Spek, 2003).
2,5-dioxo-3-pyrrolidin-1-yl
4-[(2,5-dioxo-3-pyrrolin-1-yl)methyl]cyclohexanecarboxylate
top
Crystal data top
C16H18N2O6 | F(000) = 1408 |
Mr = 334.32 | Dx = 1.339 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 25 reflections |
a = 20.203 (5) Å | θ = 12.7–17.3° |
b = 17.021 (6) Å | µ = 0.10 mm−1 |
c = 9.643 (3) Å | T = 295 K |
V = 3316.0 (18) Å3 | Prismatic, colorless |
Z = 8 | 0.50 × 0.30 × 0.30 mm |
Data collection top
Rigaku AFC-7R diffractometer | Rint = 0.032 |
Radiation source: Rigaku rotating anode | θmax = 27.5°, θmin = 2.6° |
Graphite monochromator | h = 0→26 |
ω scans | k = −10→22 |
4776 measured reflections | l = −5→12 |
3816 independent reflections | 3 standard reflections every 150 reflections |
1926 reflections with I > 2σ(I) | intensity decay: 0.1% |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.132 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0582P)2] where P = (Fo2 + 2Fc2)/3 |
3816 reflections | (Δ/σ)max = 0.001 |
217 parameters | Δρmax = 0.15 e Å−3 |
0 restraints | Δρmin = −0.23 e Å−3 |
Special details top
Experimental. The scan width was (1.16 + 0.30tanθ)° with an ω scan speed of 16° per minute
(up to 4 scans to achieve I/σ(I) > 10). Stationary background counts were
recorded at each end of the scan, and the scan time:background time ratio was
2:1. |
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 >
2σ(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 | |
O1 | 1.01335 (8) | 0.12423 (9) | 0.71523 (18) | 0.0763 (6) | |
O2 | 1.13009 (8) | 0.35109 (8) | 0.75828 (17) | 0.0719 (6) | |
O3 | 1.01468 (6) | 0.27223 (8) | 0.83813 (14) | 0.0535 (5) | |
O4 | 0.96263 (8) | 0.31438 (11) | 0.64521 (16) | 0.0890 (7) | |
O5 | 0.70698 (8) | 0.61940 (9) | 0.91231 (19) | 0.0821 (7) | |
O6 | 0.65424 (7) | 0.38235 (9) | 1.09544 (17) | 0.0723 (6) | |
N1 | 1.06275 (7) | 0.24343 (9) | 0.74894 (18) | 0.0478 (5) | |
N2 | 0.69835 (7) | 0.49801 (9) | 1.01501 (17) | 0.0473 (5) | |
C1 | 1.05851 (10) | 0.16876 (12) | 0.6942 (2) | 0.0494 (7) | |
C2 | 1.11881 (10) | 0.15878 (11) | 0.6077 (2) | 0.0512 (7) | |
C3 | 1.15952 (10) | 0.23267 (12) | 0.6275 (2) | 0.0584 (8) | |
C4 | 1.11900 (9) | 0.28542 (12) | 0.7176 (2) | 0.0476 (7) | |
C5 | 0.96279 (10) | 0.30890 (12) | 0.7679 (2) | 0.0531 (7) | |
C6 | 0.91403 (9) | 0.33876 (12) | 0.8710 (2) | 0.0469 (6) | |
C7 | 0.93364 (8) | 0.42123 (12) | 0.9170 (2) | 0.0528 (7) | |
C8 | 0.88372 (9) | 0.45344 (11) | 1.0203 (2) | 0.0515 (7) | |
C9 | 0.81396 (8) | 0.45481 (11) | 0.96089 (18) | 0.0422 (6) | |
C10 | 0.79422 (9) | 0.37305 (11) | 0.9124 (2) | 0.0493 (6) | |
C11 | 0.84403 (10) | 0.33872 (12) | 0.8104 (2) | 0.0554 (7) | |
C12 | 0.76603 (9) | 0.48919 (11) | 1.0666 (2) | 0.0521 (7) | |
C13 | 0.67435 (11) | 0.56317 (13) | 0.9443 (2) | 0.0550 (7) | |
C14 | 0.60298 (10) | 0.54691 (14) | 0.9182 (2) | 0.0643 (8) | |
C15 | 0.58844 (10) | 0.47784 (14) | 0.9681 (3) | 0.0652 (9) | |
C16 | 0.64840 (9) | 0.44385 (13) | 1.0346 (2) | 0.0524 (7) | |
H2A | 1.10700 | 0.15230 | 0.51310 | 0.0570* | |
H2B | 1.14310 | 0.11390 | 0.63790 | 0.0570* | |
H3A | 1.16780 | 0.25680 | 0.53990 | 0.0660* | |
H3B | 1.20060 | 0.22050 | 0.67040 | 0.0660* | |
H6 | 0.91490 | 0.30480 | 0.94920 | 0.0520* | |
H7A | 0.93490 | 0.45480 | 0.83800 | 0.0590* | |
H7B | 0.97630 | 0.41940 | 0.95820 | 0.0590* | |
H8A | 0.88440 | 0.42070 | 1.10110 | 0.0590* | |
H8B | 0.89640 | 0.50510 | 1.04580 | 0.0590* | |
H9 | 0.81410 | 0.48810 | 0.88170 | 0.0480* | |
H10A | 0.79180 | 0.33910 | 0.99090 | 0.0560* | |
H10B | 0.75230 | 0.37540 | 0.86870 | 0.0560* | |
H11A | 0.84390 | 0.36930 | 0.72800 | 0.0610* | |
H11B | 0.83200 | 0.28610 | 0.78890 | 0.0610* | |
H12A | 0.76470 | 0.45500 | 1.14490 | 0.0590* | |
H12B | 0.78170 | 0.53900 | 1.09400 | 0.0590* | |
H14 | 0.57280 | 0.58070 | 0.87200 | 0.0740* | |
H15 | 0.54590 | 0.45340 | 0.96460 | 0.0730* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1 | 0.0627 (10) | 0.0780 (11) | 0.0882 (12) | −0.0282 (8) | 0.0077 (9) | −0.0039 (9) |
O2 | 0.0824 (11) | 0.0539 (9) | 0.0793 (11) | −0.0131 (8) | 0.0183 (9) | −0.0151 (9) |
O3 | 0.0379 (7) | 0.0711 (9) | 0.0515 (8) | 0.0163 (6) | 0.0061 (6) | 0.0025 (7) |
O4 | 0.0773 (12) | 0.1376 (16) | 0.0520 (10) | 0.0493 (11) | 0.0069 (9) | 0.0060 (10) |
O5 | 0.0715 (11) | 0.0660 (11) | 0.1087 (14) | 0.0052 (9) | 0.0171 (10) | 0.0226 (10) |
O6 | 0.0672 (10) | 0.0668 (10) | 0.0829 (12) | 0.0049 (8) | 0.0221 (9) | 0.0184 (9) |
N1 | 0.0350 (8) | 0.0486 (9) | 0.0599 (10) | 0.0074 (7) | 0.0097 (8) | −0.0019 (8) |
N2 | 0.0344 (8) | 0.0522 (9) | 0.0552 (10) | 0.0074 (7) | 0.0051 (8) | 0.0030 (8) |
C1 | 0.0432 (11) | 0.0526 (12) | 0.0525 (12) | −0.0026 (10) | −0.0040 (10) | 0.0038 (10) |
C2 | 0.0540 (12) | 0.0477 (11) | 0.0520 (12) | 0.0048 (10) | 0.0030 (10) | 0.0007 (9) |
C3 | 0.0456 (12) | 0.0566 (13) | 0.0731 (15) | 0.0032 (10) | 0.0184 (11) | −0.0007 (11) |
C4 | 0.0418 (11) | 0.0495 (11) | 0.0515 (12) | −0.0002 (9) | 0.0051 (9) | 0.0015 (9) |
C5 | 0.0419 (11) | 0.0624 (13) | 0.0550 (13) | 0.0115 (10) | 0.0020 (10) | 0.0040 (11) |
C6 | 0.0381 (10) | 0.0546 (12) | 0.0481 (11) | 0.0102 (9) | 0.0036 (9) | 0.0039 (9) |
C7 | 0.0300 (9) | 0.0639 (13) | 0.0646 (13) | 0.0032 (9) | −0.0048 (9) | 0.0012 (11) |
C8 | 0.0359 (10) | 0.0561 (12) | 0.0625 (13) | 0.0055 (9) | −0.0101 (10) | −0.0074 (10) |
C9 | 0.0319 (9) | 0.0461 (11) | 0.0487 (11) | 0.0038 (8) | −0.0039 (8) | 0.0024 (9) |
C10 | 0.0327 (9) | 0.0523 (11) | 0.0629 (13) | −0.0013 (8) | 0.0000 (10) | −0.0043 (10) |
C11 | 0.0412 (11) | 0.0580 (13) | 0.0670 (14) | 0.0023 (10) | 0.0016 (10) | −0.0146 (10) |
C12 | 0.0412 (11) | 0.0588 (13) | 0.0564 (12) | 0.0065 (9) | −0.0043 (9) | −0.0050 (10) |
C13 | 0.0490 (12) | 0.0594 (13) | 0.0565 (13) | 0.0121 (10) | 0.0121 (10) | 0.0019 (11) |
C14 | 0.0446 (12) | 0.0833 (17) | 0.0649 (14) | 0.0238 (12) | −0.0006 (11) | 0.0021 (13) |
C15 | 0.0334 (10) | 0.0819 (17) | 0.0803 (17) | 0.0068 (11) | 0.0085 (11) | −0.0092 (14) |
C16 | 0.0422 (11) | 0.0621 (14) | 0.0529 (13) | 0.0077 (10) | 0.0134 (9) | −0.0006 (10) |
Geometric parameters (Å, º) top
O1—C1 | 1.203 (3) | C10—C11 | 1.524 (3) |
O2—C4 | 1.206 (2) | C13—C14 | 1.490 (3) |
O3—N1 | 1.387 (2) | C14—C15 | 1.304 (3) |
O3—C5 | 1.395 (2) | C15—C16 | 1.488 (3) |
O4—C5 | 1.187 (3) | C2—H2A | 0.9500 |
O5—C13 | 1.202 (3) | C2—H2B | 0.9500 |
O6—C16 | 1.206 (3) | C3—H3A | 0.9500 |
N1—C1 | 1.379 (3) | C3—H3B | 0.9500 |
N1—C4 | 1.376 (2) | C6—H6 | 0.9500 |
N2—C12 | 1.463 (2) | C7—H7A | 0.9500 |
N2—C13 | 1.389 (3) | C7—H7B | 0.9500 |
N2—C16 | 1.380 (3) | C8—H8A | 0.9600 |
C1—C2 | 1.486 (3) | C8—H8B | 0.9500 |
C2—C3 | 1.515 (3) | C9—H9 | 0.9500 |
C3—C4 | 1.494 (3) | C10—H10A | 0.9500 |
C5—C6 | 1.489 (3) | C10—H10B | 0.9500 |
C6—C7 | 1.525 (3) | C11—H11A | 0.9500 |
C6—C11 | 1.530 (3) | C11—H11B | 0.9500 |
C7—C8 | 1.520 (3) | C12—H12A | 0.9500 |
C8—C9 | 1.522 (3) | C12—H12B | 0.9400 |
C9—C10 | 1.521 (3) | C14—H14 | 0.9500 |
C9—C12 | 1.523 (3) | C15—H15 | 0.9600 |
| | | |
O1···O3 | 2.784 (2) | C2···H8Bix | 3.0200 |
O1···C5 | 3.344 (3) | C3···H10Biv | 3.0700 |
O1···C14i | 3.330 (3) | C4···H2Aiii | 3.0500 |
O1···C7ii | 3.386 (3) | C9···H2Bv | 3.0000 |
O2···C2iii | 3.381 (3) | C13···H11Axi | 2.9900 |
O2···C16iv | 3.257 (3) | C15···H15xii | 3.0300 |
O2···O3 | 2.798 (2) | C16···H10B | 2.8800 |
O2···C15iv | 3.182 (3) | H2A···H8Bix | 2.5700 |
O3···O1 | 2.784 (2) | H2A···O2ii | 2.5000 |
O3···O2 | 2.798 (2) | H2A···O3ii | 2.8200 |
O4···N1 | 2.559 (2) | H2A···C4ii | 3.0500 |
O4···C1 | 3.181 (3) | H2B···O6viii | 2.5800 |
O4···C4 | 3.273 (3) | H2B···C9ix | 3.0000 |
O5···C3v | 3.338 (3) | H2B···H9ix | 2.3200 |
O6···C3vi | 3.335 (3) | H3A···O6iv | 2.5200 |
O6···N1vii | 3.202 (2) | H3B···O5ix | 2.6600 |
O6···C10 | 3.337 (3) | H6···H8A | 2.5300 |
O6···C1vii | 2.935 (3) | H6···H10A | 2.5900 |
O6···C3vii | 3.314 (3) | H7A···H9 | 2.5400 |
O6···C2vii | 3.033 (3) | H7A···H11A | 2.5700 |
O1···H14i | 2.4200 | H7B···O3 | 2.8700 |
O1···H7Bii | 2.6900 | H7B···O1iii | 2.6900 |
O2···H2Aiii | 2.5000 | H8A···H6 | 2.5300 |
O2···H10Biv | 2.7900 | H8A···H10A | 2.5600 |
O3···H2Aiii | 2.8200 | H8A···H12A | 2.5200 |
O3···H7B | 2.8700 | H8B···H12B | 2.4300 |
O4···H11A | 2.7000 | H8B···C2v | 3.0200 |
O5···H12B | 2.6900 | H8B···H2Av | 2.5700 |
O5···H3Bv | 2.6600 | H9···H7A | 2.5400 |
O6···H2Bvii | 2.5800 | H9···H11A | 2.5800 |
O6···H12A | 2.6000 | H9···H2Bv | 2.3200 |
O6···H3Avi | 2.5200 | H10A···H6 | 2.5900 |
N1···O4 | 2.559 (2) | H10A···H8A | 2.5600 |
N1···O6viii | 3.202 (2) | H10A···H12A | 2.5300 |
N2···H10B | 2.7400 | H10B···N2 | 2.7400 |
C1···O4 | 3.181 (3) | H10B···C16 | 2.8800 |
C1···O6viii | 2.935 (3) | H10B···O2vi | 2.7900 |
C2···O6viii | 3.033 (3) | H10B···C3vi | 3.0700 |
C2···O2ii | 3.381 (3) | H11A···O4 | 2.7000 |
C3···O5ix | 3.338 (3) | H11A···H7A | 2.5700 |
C3···O6viii | 3.314 (3) | H11A···H9 | 2.5800 |
C3···O6iv | 3.335 (3) | H11A···C13xiii | 2.9900 |
C4···O4 | 3.273 (3) | H12A···O6 | 2.6000 |
C5···O1 | 3.344 (3) | H12A···H8A | 2.5200 |
C7···O1iii | 3.386 (3) | H12A···H10A | 2.5300 |
C10···C16 | 3.394 (3) | H12B···O5 | 2.6900 |
C10···O6 | 3.337 (3) | H12B···H8B | 2.4300 |
C14···O1x | 3.330 (3) | H14···O1x | 2.4200 |
C15···O2vi | 3.182 (3) | H15···C15xii | 3.0300 |
C16···C10 | 3.394 (3) | H15···H15xii | 2.5300 |
C16···O2vi | 3.257 (3) | | |
| | | |
N1—O3—C5 | 112.53 (14) | H2A—C2—H2B | 109.00 |
O3—N1—C1 | 121.31 (15) | C2—C3—H3A | 110.00 |
O3—N1—C4 | 122.07 (15) | C2—C3—H3B | 110.00 |
C1—N1—C4 | 116.49 (16) | C4—C3—H3A | 111.00 |
C12—N2—C13 | 125.11 (16) | C4—C3—H3B | 111.00 |
C12—N2—C16 | 124.65 (16) | H3A—C3—H3B | 109.00 |
C13—N2—C16 | 110.20 (16) | C5—C6—H6 | 108.00 |
O1—C1—N1 | 124.28 (19) | C7—C6—H6 | 109.00 |
O1—C1—C2 | 130.10 (19) | C11—C6—H6 | 109.00 |
N1—C1—C2 | 105.62 (16) | C6—C7—H7A | 109.00 |
C1—C2—C3 | 106.23 (16) | C6—C7—H7B | 109.00 |
C2—C3—C4 | 105.95 (16) | C8—C7—H7A | 109.00 |
O2—C4—N1 | 124.30 (18) | C8—C7—H7B | 110.00 |
O2—C4—C3 | 130.14 (18) | H7A—C7—H7B | 109.00 |
N1—C4—C3 | 105.55 (16) | C7—C8—H8A | 108.00 |
O3—C5—O4 | 121.40 (18) | C7—C8—H8B | 109.00 |
O3—C5—C6 | 109.01 (15) | C9—C8—H8A | 109.00 |
O4—C5—C6 | 129.57 (19) | C9—C8—H8B | 109.00 |
C5—C6—C7 | 109.67 (16) | H8A—C8—H8B | 109.00 |
C5—C6—C11 | 110.87 (16) | C8—C9—H9 | 108.00 |
C7—C6—C11 | 110.59 (16) | C10—C9—H9 | 107.00 |
C6—C7—C8 | 110.51 (15) | C12—C9—H9 | 108.00 |
C7—C8—C9 | 111.93 (15) | C9—C10—H10A | 109.00 |
C8—C9—C10 | 110.15 (15) | C9—C10—H10B | 109.00 |
C8—C9—C12 | 110.05 (15) | C11—C10—H10A | 108.00 |
C10—C9—C12 | 112.99 (15) | C11—C10—H10B | 109.00 |
C9—C10—C11 | 112.09 (15) | H10A—C10—H10B | 109.00 |
C6—C11—C10 | 111.33 (16) | C6—C11—H11A | 109.00 |
N2—C12—C9 | 113.96 (15) | C6—C11—H11B | 109.00 |
O5—C13—N2 | 124.8 (2) | C10—C11—H11A | 109.00 |
O5—C13—C14 | 129.4 (2) | C10—C11—H11B | 109.00 |
N2—C13—C14 | 105.81 (18) | H11A—C11—H11B | 109.00 |
C13—C14—C15 | 108.86 (19) | N2—C12—H12A | 108.00 |
C14—C15—C16 | 109.04 (18) | N2—C12—H12B | 108.00 |
O6—C16—N2 | 125.10 (17) | C9—C12—H12A | 108.00 |
O6—C16—C15 | 128.83 (19) | C9—C12—H12B | 109.00 |
N2—C16—C15 | 106.06 (18) | H12A—C12—H12B | 110.00 |
C1—C2—H2A | 110.00 | C13—C14—H14 | 126.00 |
C1—C2—H2B | 110.00 | C15—C14—H14 | 125.00 |
C3—C2—H2A | 111.00 | C14—C15—H15 | 126.00 |
C3—C2—H2B | 110.00 | C16—C15—H15 | 125.00 |
| | | |
C5—O3—N1—C1 | −88.6 (2) | C1—C2—C3—C4 | −3.8 (2) |
C5—O3—N1—C4 | 95.7 (2) | C2—C3—C4—O2 | −177.9 (2) |
N1—O3—C5—O4 | −1.1 (3) | C2—C3—C4—N1 | 2.2 (2) |
N1—O3—C5—C6 | −179.35 (15) | O3—C5—C6—C7 | 87.80 (19) |
O3—N1—C1—O1 | 2.1 (3) | O3—C5—C6—C11 | −149.79 (16) |
O3—N1—C1—C2 | −178.74 (15) | O4—C5—C6—C11 | 32.1 (3) |
C4—N1—C1—O1 | 178.0 (2) | O4—C5—C6—C7 | −90.3 (3) |
C4—N1—C1—C2 | −2.8 (2) | C5—C6—C7—C8 | 178.92 (15) |
O3—N1—C4—O2 | −3.7 (3) | C11—C6—C7—C8 | 56.3 (2) |
O3—N1—C4—C3 | 176.27 (15) | C5—C6—C11—C10 | −177.11 (16) |
C1—N1—C4—O2 | −179.54 (19) | C7—C6—C11—C10 | −55.2 (2) |
C1—N1—C4—C3 | 0.4 (2) | C6—C7—C8—C9 | −57.5 (2) |
C13—N2—C12—C9 | −87.4 (2) | C7—C8—C9—C12 | −178.71 (15) |
C16—N2—C12—C9 | 95.3 (2) | C7—C8—C9—C10 | 56.1 (2) |
C12—N2—C13—O5 | 2.8 (3) | C12—C9—C10—C11 | −178.11 (15) |
C12—N2—C13—C14 | −177.76 (17) | C8—C9—C12—N2 | 175.92 (15) |
C16—N2—C13—O5 | −179.6 (2) | C8—C9—C10—C11 | −54.6 (2) |
C16—N2—C13—C14 | −0.1 (2) | C10—C9—C12—N2 | −60.5 (2) |
C12—N2—C16—O6 | −0.6 (3) | C9—C10—C11—C6 | 54.9 (2) |
C12—N2—C16—C15 | 178.66 (18) | O5—C13—C14—C15 | 178.5 (2) |
C13—N2—C16—O6 | −178.3 (2) | N2—C13—C14—C15 | −1.0 (2) |
C13—N2—C16—C15 | 1.0 (2) | C13—C14—C15—C16 | 1.6 (3) |
N1—C1—C2—C3 | 4.0 (2) | C14—C15—C16—O6 | 177.6 (2) |
O1—C1—C2—C3 | −176.9 (2) | C14—C15—C16—N2 | −1.7 (3) |
Symmetry codes: (i) −x+3/2, y−1/2, z; (ii) x, −y+1/2, z−1/2; (iii) x, −y+1/2, z+1/2; (iv) x+1/2, y, −z+3/2; (v) −x+2, y+1/2, −z+3/2; (vi) x−1/2, y, −z+3/2; (vii) x−1/2, −y+1/2, −z+2; (viii) x+1/2, −y+1/2, −z+2; (ix) −x+2, y−1/2, −z+3/2; (x) −x+3/2, y+1/2, z; (xi) −x+3/2, −y+1, z+1/2; (xii) −x+1, −y+1, −z+2; (xiii) −x+3/2, −y+1, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2A···O2ii | 0.95 | 2.50 | 3.381 (3) | 154 |
C2—H2B···O6viii | 0.95 | 2.58 | 3.033 (3) | 109 |
C3—H3A···O6iv | 0.95 | 2.52 | 3.335 (3) | 144 |
C12—H12A···O6 | 0.95 | 2.60 | 2.913 (3) | 100 |
C14—H14···O1x | 0.95 | 2.42 | 3.330 (3) | 160 |
Symmetry codes: (ii) x, −y+1/2, z−1/2; (iv) x+1/2, y, −z+3/2; (viii) x+1/2, −y+1/2, −z+2; (x) −x+3/2, y+1/2, z. |
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