Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
The crystal structure of the title compound, C34H31NO8, is stabilized by intra­molecular C—H...O and N—H...O hydrogen bonds, inter­molecular C—H...O hydrogen bonds, and C—H...π and π–π inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806038359/bx2023sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806038359/bx2023Isup2.hkl
Contains datablock I

CCDC reference: 100268

Key indicators

  • Single-crystal X-ray study
  • T = 130 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.060
  • wR factor = 0.134
  • Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.07 Ratio
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

Computing details top

Data collection: P3 (Siemens, 1995); cell refinement: P3; data reduction: XDISK (Siemens, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1995); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

Ethyl 4-benzyloxycarbonyl-5-[2,2-bis(benzyloxycarbonyl)vinyl]- 3-methylpyrrole-2-carboxylate top
Crystal data top
C34H31NO8Z = 2
Mr = 581.60F(000) = 612
Triclinic, P1Dx = 1.327 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.966 (3) ÅCell parameters from 35 reflections
b = 12.037 (3) Åθ = 18–22°
c = 14.349 (4) ŵ = 0.10 mm1
α = 72.09 (2)°T = 130 K
β = 83.67 (2)°Needle, colorless
γ = 82.02 (2)°0.40 × 0.20 × 0.16 mm
V = 1455.5 (8) Å3
Data collection top
Siemens R3m/V
diffractometer
Rint = 0.032
Radiation source: fine-focus sealed tubeθmax = 26.1°, θmin = 1.5°
Graphite monochromatorh = 1011
ω scansk = 1314
5965 measured reflectionsl = 017
5727 independent reflections2 standard reflections every 198 reflections
3812 reflections with I > 2σ(I) intensity decay: none
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)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.134H atoms treated by a mixture of independent and constrained refinement
S = 1.02 w = 1/[σ2(Fo2) + (0.0518P)2 + 0.4579P]
where P = (Fo2 + 2Fc2)/3
5727 reflections(Δ/σ)max < 0.001
394 parametersΔρmax = 0.20 e Å3
0 restraintsΔρmin = 0.22 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. The only Alert generated by CIFCHECK "Large Non-Solvent H Ueq(max)/Ueq(min)" refers to the pyrrole nitrogen which was refined with free isotropic variables.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N10.3986 (2)0.65391 (17)0.46627 (15)0.0241 (4)
H10.417 (3)0.689 (2)0.401 (2)0.045 (8)*
C20.4492 (3)0.6851 (2)0.53999 (17)0.0245 (5)
C30.3974 (3)0.6123 (2)0.62985 (17)0.0250 (5)
C40.3121 (3)0.5337 (2)0.60797 (17)0.0255 (5)
C50.3140 (3)0.5627 (2)0.50431 (17)0.0241 (5)
C210.5417 (3)0.7831 (2)0.51643 (18)0.0274 (5)
C220.6489 (3)0.9302 (2)0.3853 (2)0.0349 (6)
H22A0.74670.91470.41560.042*
H22B0.58820.99690.40320.042*
C230.6741 (4)0.9582 (3)0.2764 (2)0.0592 (9)
H23A0.72241.03080.25000.089*
H23B0.57690.96840.24780.089*
H23C0.73960.89360.25980.089*
O10.5865 (2)0.82078 (16)0.57616 (13)0.0394 (5)
O20.56877 (19)0.82627 (15)0.41928 (12)0.0324 (4)
C310.4282 (3)0.6200 (2)0.72878 (18)0.0341 (6)
H31A0.49890.67820.72000.051*
H31B0.47230.54310.76840.051*
H31C0.33340.64350.76220.051*
C410.2374 (3)0.4364 (2)0.67671 (17)0.0271 (5)
C420.2000 (4)0.3226 (3)0.84204 (19)0.0461 (8)
H42A0.20400.25620.81450.055*
H42B0.09300.34610.85980.055*
C430.2886 (3)0.2858 (2)0.93153 (18)0.0359 (6)
C440.3212 (3)0.3679 (3)0.9744 (2)0.0449 (7)
H44A0.29230.44910.94460.054*
C450.3956 (4)0.3324 (3)1.0603 (2)0.0512 (8)
H45A0.41640.38921.08930.061*
C460.4393 (4)0.2148 (3)1.1036 (2)0.0518 (8)
H46A0.48960.19021.16270.062*
C470.4098 (3)0.1334 (3)1.0608 (2)0.0486 (8)
H47A0.44070.05251.09030.058*
C480.3354 (3)0.1681 (3)0.9752 (2)0.0435 (7)
H48A0.31640.11090.94610.052*
O30.1597 (2)0.37514 (17)0.65541 (13)0.0499 (6)
O40.2645 (2)0.42071 (16)0.76981 (12)0.0365 (5)
C510.2419 (3)0.5062 (2)0.44904 (17)0.0239 (5)
H51A0.19710.43900.48950.029*
C520.2236 (3)0.5273 (2)0.35209 (17)0.0243 (5)
C530.2834 (3)0.6262 (2)0.27221 (17)0.0257 (5)
C540.2637 (3)0.7467 (2)0.10814 (17)0.0346 (6)
H54A0.37110.72270.09200.041*
H54B0.25610.82270.12250.041*
C550.1712 (3)0.7582 (2)0.02377 (17)0.0320 (6)
C560.1446 (3)0.6592 (3)0.0002 (2)0.0437 (7)
H56A0.18470.58340.03740.052*
C570.0602 (3)0.6703 (3)0.0785 (2)0.0521 (8)
H57A0.04240.60240.09430.063*
C580.0018 (3)0.7806 (3)0.1338 (2)0.0521 (9)
H58A0.05600.78830.18750.063*
C590.0270 (4)0.8784 (3)0.1112 (2)0.0562 (9)
H59A0.01290.95400.14940.067*
C5100.1114 (3)0.8673 (3)0.0321 (2)0.0448 (7)
H51B0.12790.93560.01650.054*
C5110.1485 (3)0.4407 (2)0.32338 (17)0.0275 (6)
C5120.0169 (3)0.2719 (2)0.38549 (18)0.0306 (6)
H51C0.10150.22340.36130.037*
H51D0.05910.29870.33580.037*
C5130.0535 (3)0.2000 (2)0.48200 (18)0.0267 (5)
C5140.1459 (3)0.1165 (2)0.48142 (19)0.0319 (6)
H51E0.16590.10760.42060.038*
C5150.2093 (3)0.0463 (2)0.5681 (2)0.0346 (6)
H51F0.27170.01070.56640.041*
C5160.1819 (3)0.0590 (2)0.6570 (2)0.0344 (6)
H51G0.22540.01120.71670.041*
C5170.0898 (3)0.1424 (2)0.65813 (19)0.0331 (6)
H51H0.07050.15150.71900.040*
C5180.0260 (3)0.2123 (2)0.57148 (18)0.0289 (6)
H51I0.03690.26880.57320.035*
O50.39028 (19)0.67604 (15)0.27607 (12)0.0324 (4)
O60.20362 (19)0.65771 (15)0.19251 (12)0.0310 (4)
O70.1580 (2)0.42779 (16)0.24258 (13)0.0408 (5)
O80.07145 (19)0.37182 (14)0.40061 (12)0.0309 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0195 (10)0.0238 (11)0.0280 (11)0.0022 (9)0.0036 (9)0.0075 (9)
C20.0199 (12)0.0226 (12)0.0326 (13)0.0036 (10)0.0047 (10)0.0123 (10)
C30.0219 (13)0.0241 (13)0.0294 (13)0.0026 (10)0.0016 (10)0.0105 (10)
C40.0240 (13)0.0221 (12)0.0300 (13)0.0040 (10)0.0042 (10)0.0092 (10)
C50.0201 (12)0.0216 (13)0.0291 (13)0.0033 (10)0.0043 (10)0.0067 (10)
C210.0244 (13)0.0258 (13)0.0325 (14)0.0023 (11)0.0029 (11)0.0110 (11)
C220.0313 (15)0.0246 (14)0.0466 (16)0.0078 (12)0.0010 (12)0.0068 (12)
C230.067 (2)0.057 (2)0.0482 (19)0.0239 (18)0.0005 (17)0.0022 (16)
O10.0453 (12)0.0379 (11)0.0398 (11)0.0115 (9)0.0065 (9)0.0144 (9)
O20.0317 (10)0.0320 (10)0.0350 (10)0.0088 (8)0.0004 (8)0.0108 (8)
C310.0347 (15)0.0366 (15)0.0348 (14)0.0082 (12)0.0040 (12)0.0140 (12)
C410.0240 (13)0.0276 (13)0.0296 (13)0.0047 (11)0.0054 (10)0.0107 (11)
C420.0535 (19)0.0542 (19)0.0312 (15)0.0262 (16)0.0030 (13)0.0046 (13)
C430.0382 (16)0.0427 (17)0.0262 (13)0.0118 (13)0.0054 (12)0.0088 (12)
C440.0533 (19)0.0419 (17)0.0412 (16)0.0060 (14)0.0115 (14)0.0169 (13)
C450.060 (2)0.054 (2)0.0446 (18)0.0059 (17)0.0137 (16)0.0249 (15)
C460.057 (2)0.055 (2)0.0399 (17)0.0021 (17)0.0148 (15)0.0090 (15)
C470.0491 (19)0.0436 (18)0.0462 (18)0.0031 (15)0.0031 (15)0.0070 (14)
C480.0486 (18)0.0453 (18)0.0402 (16)0.0142 (15)0.0054 (14)0.0172 (14)
O30.0730 (15)0.0491 (13)0.0310 (10)0.0313 (12)0.0097 (10)0.0042 (9)
O40.0422 (11)0.0413 (11)0.0277 (9)0.0150 (9)0.0018 (8)0.0081 (8)
C510.0194 (12)0.0215 (12)0.0284 (13)0.0006 (10)0.0010 (10)0.0052 (10)
C520.0214 (12)0.0243 (13)0.0258 (12)0.0023 (10)0.0023 (10)0.0073 (10)
C530.0253 (13)0.0255 (13)0.0263 (13)0.0031 (11)0.0011 (10)0.0107 (10)
C540.0357 (15)0.0373 (16)0.0276 (13)0.0069 (13)0.0013 (11)0.0052 (11)
C550.0297 (14)0.0384 (16)0.0230 (13)0.0013 (12)0.0021 (11)0.0042 (11)
C560.0439 (18)0.0461 (18)0.0418 (16)0.0135 (14)0.0096 (14)0.0198 (14)
C570.0478 (19)0.071 (2)0.0449 (18)0.0074 (17)0.0097 (15)0.0314 (17)
C580.0340 (17)0.089 (3)0.0306 (15)0.0006 (17)0.0025 (13)0.0166 (17)
C590.0432 (19)0.064 (2)0.0420 (18)0.0003 (17)0.0085 (15)0.0116 (16)
C5100.0392 (17)0.0443 (18)0.0416 (16)0.0061 (14)0.0017 (13)0.0012 (13)
C5110.0271 (13)0.0274 (14)0.0277 (13)0.0013 (11)0.0027 (11)0.0092 (11)
C5120.0317 (14)0.0268 (14)0.0379 (14)0.0040 (11)0.0035 (12)0.0156 (11)
C5130.0220 (13)0.0215 (13)0.0367 (14)0.0048 (10)0.0025 (11)0.0118 (11)
C5140.0283 (14)0.0277 (14)0.0424 (15)0.0009 (11)0.0032 (12)0.0154 (12)
C5150.0274 (14)0.0234 (14)0.0519 (17)0.0019 (11)0.0059 (12)0.0090 (12)
C5160.0299 (14)0.0249 (14)0.0416 (15)0.0010 (11)0.0019 (12)0.0031 (12)
C5170.0340 (15)0.0284 (14)0.0353 (14)0.0025 (12)0.0049 (12)0.0088 (12)
C5180.0259 (13)0.0214 (13)0.0398 (15)0.0011 (11)0.0048 (11)0.0095 (11)
O50.0302 (10)0.0373 (11)0.0305 (9)0.0090 (8)0.0001 (8)0.0096 (8)
O60.0290 (10)0.0344 (10)0.0253 (9)0.0044 (8)0.0008 (7)0.0028 (7)
O70.0534 (13)0.0420 (12)0.0320 (10)0.0128 (10)0.0002 (9)0.0161 (9)
O80.0333 (10)0.0299 (10)0.0329 (10)0.0101 (8)0.0035 (8)0.0136 (8)
Geometric parameters (Å, º) top
N1—C51.360 (3)C51—C521.359 (3)
N1—C21.365 (3)C51—H51A0.9500
N1—H10.91 (3)C52—C531.490 (3)
C2—C31.390 (3)C52—C5111.494 (3)
C2—C211.469 (3)C53—O51.214 (3)
C3—C41.420 (3)C53—O61.342 (3)
C3—C311.508 (3)C54—O61.456 (3)
C4—C51.418 (3)C54—C551.503 (3)
C4—C411.468 (3)C54—H54A0.9900
C5—C511.440 (3)C54—H54B0.9900
C21—O11.211 (3)C55—C5101.381 (4)
C21—O21.337 (3)C55—C561.395 (4)
C22—O21.455 (3)C56—C571.386 (4)
C22—C231.492 (4)C56—H56A0.9500
C22—H22A0.9900C57—C581.384 (4)
C22—H22B0.9900C57—H57A0.9500
C23—H23A0.9800C58—C591.367 (5)
C23—H23B0.9800C58—H58A0.9500
C23—H23C0.9800C59—C5101.396 (4)
C31—H31A0.9800C59—H59A0.9500
C31—H31B0.9800C510—H51B0.9500
C31—H31C0.9800C511—O71.209 (3)
C41—O31.204 (3)C511—O81.348 (3)
C41—O41.335 (3)C512—O81.443 (3)
C42—O41.452 (3)C512—C5131.512 (3)
C42—C431.501 (4)C512—H51C0.9900
C42—H42A0.9900C512—H51D0.9900
C42—H42B0.9900C513—C5181.389 (3)
C43—C481.386 (4)C513—C5141.391 (3)
C43—C441.391 (4)C514—C5151.384 (4)
C44—C451.387 (4)C514—H51E0.9500
C44—H44A0.9500C515—C5161.383 (4)
C45—C461.380 (4)C515—H51F0.9500
C45—H45A0.9500C516—C5171.390 (4)
C46—C471.373 (4)C516—H51G0.9500
C46—H46A0.9500C517—C5181.384 (4)
C47—C481.385 (4)C517—H51H0.9500
C47—H47A0.9500C518—H51I0.9500
C48—H48A0.9500
C5—N1—C2110.2 (2)C41—O4—C42115.66 (19)
C5—N1—H1124.4 (18)C52—C51—C5134.5 (2)
C2—N1—H1125.4 (18)C52—C51—H51A112.8
N1—C2—C3109.1 (2)C5—C51—H51A112.8
N1—C2—C21120.0 (2)C51—C52—C53124.3 (2)
C3—C2—C21130.9 (2)C51—C52—C511117.7 (2)
C2—C3—C4106.2 (2)C53—C52—C511117.9 (2)
C2—C3—C31125.1 (2)O5—C53—O6121.9 (2)
C4—C3—C31128.8 (2)O5—C53—C52125.8 (2)
C5—C4—C3107.6 (2)O6—C53—C52112.3 (2)
C5—C4—C41124.1 (2)O6—C54—C55107.1 (2)
C3—C4—C41128.2 (2)O6—C54—H54A110.3
N1—C5—C4106.9 (2)C55—C54—H54A110.3
N1—C5—C51126.1 (2)O6—C54—H54B110.3
C4—C5—C51127.0 (2)C55—C54—H54B110.3
O1—C21—O2124.3 (2)H54A—C54—H54B108.6
O1—C21—C2125.1 (2)C510—C55—C56118.5 (3)
O2—C21—C2110.5 (2)C510—C55—C54120.6 (3)
O2—C22—C23106.9 (2)C56—C55—C54120.9 (2)
O2—C22—H22A110.3C57—C56—C55120.6 (3)
C23—C22—H22A110.3C57—C56—H56A119.7
O2—C22—H22B110.3C55—C56—H56A119.7
C23—C22—H22B110.3C58—C57—C56119.9 (3)
H22A—C22—H22B108.6C58—C57—H57A120.1
C22—C23—H23A109.5C56—C57—H57A120.1
C22—C23—H23B109.5C59—C58—C57120.2 (3)
H23A—C23—H23B109.5C59—C58—H58A119.9
C22—C23—H23C109.5C57—C58—H58A119.9
H23A—C23—H23C109.5C58—C59—C510120.0 (3)
H23B—C23—H23C109.5C58—C59—H59A120.0
C21—O2—C22116.25 (19)C510—C59—H59A120.0
C3—C31—H31A109.5C55—C510—C59120.8 (3)
C3—C31—H31B109.5C55—C510—H51B119.6
H31A—C31—H31B109.5C59—C510—H51B119.6
C3—C31—H31C109.5O7—C511—O8122.2 (2)
H31A—C31—H31C109.5O7—C511—C52125.9 (2)
H31B—C31—H31C109.5O8—C511—C52111.85 (19)
O3—C41—O4121.5 (2)O8—C512—C513108.70 (19)
O3—C41—C4126.2 (2)O8—C512—H51C109.9
O4—C41—C4112.3 (2)C513—C512—H51C109.9
O4—C42—C43108.8 (2)O8—C512—H51D109.9
O4—C42—H42A109.9C513—C512—H51D109.9
C43—C42—H42A109.9H51C—C512—H51D108.3
O4—C42—H42B109.9C518—C513—C514118.8 (2)
C43—C42—H42B109.9C518—C513—C512122.3 (2)
H42A—C42—H42B108.3C514—C513—C512118.9 (2)
C48—C43—C44118.5 (3)C515—C514—C513121.0 (2)
C48—C43—C42120.4 (3)C515—C514—H51E119.5
C44—C43—C42121.1 (3)C513—C514—H51E119.5
C45—C44—C43120.6 (3)C516—C515—C514120.0 (2)
C45—C44—H44A119.7C516—C515—H51F120.0
C43—C44—H44A119.7C514—C515—H51F120.0
C46—C45—C44120.1 (3)C515—C516—C517119.3 (2)
C46—C45—H45A119.9C515—C516—H51G120.4
C44—C45—H45A119.9C517—C516—H51G120.4
C47—C46—C45119.6 (3)C518—C517—C516120.7 (2)
C47—C46—H46A120.2C518—C517—H51H119.7
C45—C46—H46A120.2C516—C517—H51H119.7
C46—C47—C48120.7 (3)C517—C518—C513120.2 (2)
C46—C47—H47A119.7C517—C518—H51I119.9
C48—C47—H47A119.7C513—C518—H51I119.9
C47—C48—C43120.5 (3)C53—O6—C54115.38 (19)
C47—C48—H48A119.8C511—O8—C512116.52 (18)
C43—C48—H48A119.8
C5—N1—C2—C30.2 (3)C43—C42—O4—C41156.7 (2)
C5—N1—C2—C21179.1 (2)N1—C5—C51—C526.2 (4)
N1—C2—C3—C40.2 (3)C4—C5—C51—C52174.5 (3)
C21—C2—C3—C4179.5 (2)C5—C51—C52—C530.5 (4)
N1—C2—C3—C31179.4 (2)C5—C51—C52—C511175.9 (2)
C21—C2—C3—C310.1 (4)C51—C52—C53—O524.6 (4)
C2—C3—C4—C50.6 (3)C511—C52—C53—O5150.8 (2)
C31—C3—C4—C5179.0 (2)C51—C52—C53—O6154.5 (2)
C2—C3—C4—C41177.6 (2)C511—C52—C53—O630.1 (3)
C31—C3—C4—C412.8 (4)O6—C54—C55—C510130.6 (3)
C2—N1—C5—C40.6 (3)O6—C54—C55—C5649.8 (3)
C2—N1—C5—C51180.0 (2)C510—C55—C56—C570.1 (4)
C3—C4—C5—N10.7 (3)C54—C55—C56—C57179.5 (3)
C41—C4—C5—N1177.6 (2)C55—C56—C57—C580.2 (5)
C3—C4—C5—C51179.9 (2)C56—C57—C58—C590.1 (5)
C41—C4—C5—C511.8 (4)C57—C58—C59—C5100.2 (5)
N1—C2—C21—O1176.7 (2)C56—C55—C510—C590.4 (4)
C3—C2—C21—O12.6 (4)C54—C55—C510—C59179.2 (3)
N1—C2—C21—O22.8 (3)C58—C59—C510—C550.5 (5)
C3—C2—C21—O2178.0 (2)C51—C52—C511—O7159.2 (3)
O1—C21—O2—C224.3 (4)C53—C52—C511—O716.4 (4)
C2—C21—O2—C22175.1 (2)C51—C52—C511—O817.8 (3)
C23—C22—O2—C21176.8 (2)C53—C52—C511—O8166.5 (2)
C5—C4—C41—O35.9 (4)O8—C512—C513—C51817.3 (3)
C3—C4—C41—O3176.1 (3)O8—C512—C513—C514164.4 (2)
C5—C4—C41—O4174.0 (2)C518—C513—C514—C5150.3 (4)
C3—C4—C41—O44.0 (3)C512—C513—C514—C515178.1 (2)
O4—C42—C43—C48133.2 (3)C513—C514—C515—C5160.4 (4)
O4—C42—C43—C4449.0 (4)C514—C515—C516—C5170.3 (4)
C48—C43—C44—C451.6 (4)C515—C516—C517—C5180.0 (4)
C42—C43—C44—C45176.2 (3)C516—C517—C518—C5130.1 (4)
C43—C44—C45—C460.6 (5)C514—C513—C518—C5170.0 (4)
C44—C45—C46—C470.5 (5)C512—C513—C518—C517178.3 (2)
C45—C46—C47—C480.6 (5)O5—C53—O6—C546.2 (3)
C46—C47—C48—C430.4 (5)C52—C53—O6—C54174.7 (2)
C44—C43—C48—C471.5 (4)C55—C54—O6—C53172.9 (2)
C42—C43—C48—C47176.4 (3)O7—C511—O8—C5127.8 (3)
O3—C41—O4—C422.6 (4)C52—C511—O8—C512169.39 (19)
C4—C41—O4—C42177.3 (2)C513—C512—O8—C511175.0 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O50.91 (3)1.89 (3)2.668 (3)142 (2)
C22—H22B···O1i0.992.593.570 (3)171
C515—H51F···O1ii0.952.503.445 (3)173
C518—H51I···O30.952.423.297 (3)154
C518—H51I···O80.952.412.750 (3)101
C51—H51A···O30.952.272.961 (3)129
C51—H51A···O80.952.182.655 (3)110
C31—H31A···O10.982.383.109 (3)131
C31—H31B···O40.982.532.859 (3)100
C54—H54A···Cg0.992.693.607 (3)154
Symmetry codes: (i) x+1, y+2, z+1; (ii) x1, y1, z.
 

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.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

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