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The title compound, 1-(3-furyl)-4b,7,7,10a,12a-penta­methyl-1,6a,7,10a,10b,11,12,12a-octa­hydro­naphtho­[2,1-f]­oxireno­[2,3-d]­isochromene-3,5,8(3aH,4bH,6H)-trione, C26H30O6, has been isolated from Xyl­ocarpus granatum Koenig. All four rings are trans-fused. The four six-membered rings adopt distorted sofa, chair, twist-boat and half-chair conformations. The furan substituent is planar and attached equatorially to the lactone ring of the gedunin skeleton. The crystal structure is stabilized by C—H...O intramolecular and intermolecular interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680402450X/wn6285sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680402450X/wn6285Isup2.hkl
Contains datablock I

CCDC reference: 255879

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.047
  • wR factor = 0.110
  • Data-to-parameter ratio = 7.9

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.93 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5
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 26.00 From the CIF: _reflns_number_total 2330 Count of symmetry unique reflns 2335 Completeness (_total/calc) 99.79% 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 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

1-(3-furyl)-4 b,7,7,10a,12a-pentamethyl-1,6a,7,10a,10b,11,12,12a- octahydronaphtho[2,1-f]oxireno[2,3-d]isochromene-3,5,8(3aH,4bH,6H)-trione top
Crystal data top
C26H30O6Dx = 1.301 Mg m3
Mr = 438.50Melting point = 533–535 K
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 7.6623 (12) ÅCell parameters from 3780 reflections
b = 11.1298 (18) Åθ = 1.6–28.3°
c = 13.350 (2) ŵ = 0.09 mm1
β = 100.547 (3)°T = 293 K
V = 1119.2 (3) Å3Plate, colorless
Z = 20.25 × 0.19 × 0.08 mm
F(000) = 468
Data collection top
Siemens SMART CCD area detector
diffractometer
2330 independent reflections
Radiation source: fine-focus sealed tube2052 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
Detector resolution: 8.33 pixels mm-1θmax = 26.0°, θmin = 1.6°
ω scansh = 99
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
k = 1313
Tmin = 0.977, Tmax = 0.993l = 1616
8802 measured reflections
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)] = 0.047Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.110H-atom parameters constrained
S = 1.11 w = 1/[σ2(Fo2) + (0.0538P)2 + 0.1209P]
where P = (Fo2 + 2Fc2)/3
2330 reflections(Δ/σ)max < 0.001
294 parametersΔρmax = 0.19 e Å3
1 restraintΔρmin = 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O10.1781 (4)0.1681 (3)1.0009 (2)0.0918 (11)
O20.5747 (3)0.4522 (3)0.64031 (19)0.0640 (8)
O50.5713 (3)0.6475 (3)0.36168 (19)0.0621 (7)
O30.2527 (3)0.7087 (2)0.51167 (18)0.0485 (6)
O40.2930 (3)0.5894 (2)0.32426 (17)0.0486 (6)
O60.2004 (4)0.4147 (3)0.1606 (2)0.0780 (10)
C10.1490 (4)0.4382 (3)0.7851 (2)0.0336 (7)
C20.0036 (4)0.3460 (3)0.7886 (2)0.0418 (8)
H2A0.10190.35270.74180.050*
C30.0204 (5)0.2571 (3)0.8548 (3)0.0484 (9)
H3A0.07480.20480.85320.058*
C40.1809 (5)0.2364 (3)0.9307 (3)0.0538 (9)
C50.3512 (5)0.3044 (3)0.9224 (2)0.0460 (8)
C60.3259 (4)0.3696 (3)0.8180 (2)0.0371 (7)
H6A0.31990.30420.76830.045*
C70.4893 (4)0.4431 (4)0.8028 (3)0.0528 (9)
H7A0.50120.51310.84680.063*
H7B0.59550.39470.82110.063*
C80.4699 (4)0.4825 (4)0.6933 (3)0.0454 (9)
C90.3050 (4)0.5563 (3)0.6543 (2)0.0359 (7)
C100.1448 (3)0.4753 (3)0.6729 (2)0.0308 (6)
H10A0.16140.39960.63830.037*
C110.0236 (4)0.5286 (3)0.6100 (2)0.0444 (8)
H11A0.02370.61520.61840.053*
H11B0.12720.49630.63270.053*
C120.0299 (4)0.4971 (3)0.4978 (3)0.0436 (8)
H12A0.11070.55200.45600.052*
H12B0.07750.41660.48550.052*
C130.1535 (4)0.5029 (3)0.4636 (2)0.0326 (6)
C140.2766 (4)0.5824 (3)0.5383 (2)0.0342 (7)
C150.4123 (4)0.6502 (3)0.4967 (3)0.0453 (8)
H15A0.52030.67090.54520.054*
C160.4339 (4)0.6307 (3)0.3897 (3)0.0448 (8)
C170.1252 (4)0.5634 (3)0.3577 (2)0.0399 (7)
H17A0.06220.63940.36160.048*
C180.0223 (4)0.4901 (3)0.2732 (2)0.0443 (8)
C190.0916 (6)0.4112 (4)0.2063 (3)0.0662 (11)
H19A0.21030.39190.20850.079*
C200.0468 (8)0.3705 (5)0.1401 (3)0.0748 (13)
H20A0.03880.31840.08670.090*
C210.1544 (5)0.4886 (4)0.2420 (3)0.0574 (10)
H21A0.23440.53230.27210.069*
C220.3961 (6)0.3883 (4)1.0151 (3)0.0642 (11)
H22A0.41060.34171.07660.096*
H22B0.30150.44511.01430.096*
H22C0.50430.43061.01220.096*
C230.5000 (6)0.2108 (5)0.9290 (3)0.0732 (12)
H23A0.49820.15910.98640.110*
H23B0.61260.25100.93710.110*
H23C0.48230.16390.86770.110*
C240.1085 (5)0.5429 (4)0.8538 (3)0.0530 (9)
H24A0.01980.59430.81570.079*
H24B0.21490.58820.87670.079*
H24C0.06570.51100.91170.079*
C250.3216 (6)0.6778 (3)0.7107 (3)0.0587 (10)
H25A0.40900.72650.68690.088*
H25B0.35700.66430.78260.088*
H25C0.20910.71830.69780.088*
C260.2393 (5)0.3790 (3)0.4574 (2)0.0438 (8)
H26A0.34400.38740.42800.066*
H26B0.15670.32670.41560.066*
H26C0.27060.34560.52450.066*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.110 (2)0.094 (3)0.0705 (19)0.023 (2)0.0160 (17)0.040 (2)
O20.0319 (12)0.102 (2)0.0614 (16)0.0095 (14)0.0169 (12)0.0213 (16)
O50.0501 (14)0.0780 (19)0.0634 (17)0.0167 (14)0.0247 (12)0.0089 (15)
O30.0663 (15)0.0293 (12)0.0528 (14)0.0011 (11)0.0190 (12)0.0026 (11)
O40.0474 (13)0.0593 (16)0.0405 (13)0.0092 (12)0.0122 (10)0.0064 (11)
O60.080 (2)0.089 (2)0.0566 (18)0.0281 (19)0.0088 (15)0.0046 (17)
C10.0335 (15)0.0342 (15)0.0353 (15)0.0001 (13)0.0120 (12)0.0038 (13)
C20.0386 (18)0.050 (2)0.0392 (17)0.0049 (15)0.0147 (14)0.0037 (16)
C30.055 (2)0.049 (2)0.047 (2)0.0187 (17)0.0235 (17)0.0053 (17)
C40.076 (3)0.045 (2)0.0430 (19)0.0054 (19)0.0179 (18)0.0047 (17)
C50.053 (2)0.051 (2)0.0330 (17)0.0027 (17)0.0057 (15)0.0053 (15)
C60.0361 (17)0.0392 (17)0.0365 (16)0.0007 (14)0.0077 (13)0.0017 (14)
C70.0368 (18)0.074 (3)0.0456 (19)0.0034 (18)0.0015 (14)0.0102 (19)
C80.0249 (15)0.062 (2)0.0490 (19)0.0151 (15)0.0050 (14)0.0057 (17)
C90.0344 (16)0.0349 (17)0.0400 (17)0.0066 (13)0.0106 (13)0.0007 (14)
C100.0267 (14)0.0316 (16)0.0356 (15)0.0018 (12)0.0093 (12)0.0012 (12)
C110.0308 (16)0.057 (2)0.0469 (19)0.0072 (15)0.0115 (14)0.0106 (16)
C120.0299 (17)0.053 (2)0.0463 (18)0.0005 (15)0.0042 (13)0.0118 (16)
C130.0320 (15)0.0308 (15)0.0347 (15)0.0002 (13)0.0051 (12)0.0025 (13)
C140.0341 (16)0.0293 (16)0.0400 (17)0.0027 (13)0.0087 (13)0.0027 (14)
C150.0450 (18)0.0440 (19)0.0474 (19)0.0151 (16)0.0092 (15)0.0049 (16)
C160.046 (2)0.0406 (19)0.049 (2)0.0060 (15)0.0116 (16)0.0112 (16)
C170.0345 (16)0.0439 (18)0.0420 (17)0.0019 (15)0.0092 (13)0.0075 (15)
C180.051 (2)0.0437 (19)0.0367 (17)0.0012 (16)0.0046 (15)0.0097 (15)
C190.077 (3)0.075 (3)0.048 (2)0.003 (2)0.013 (2)0.005 (2)
C200.104 (4)0.071 (3)0.048 (2)0.015 (3)0.010 (2)0.010 (2)
C210.057 (2)0.063 (3)0.049 (2)0.004 (2)0.0003 (17)0.0036 (19)
C220.074 (3)0.079 (3)0.0351 (18)0.002 (2)0.0014 (18)0.001 (2)
C230.079 (3)0.076 (3)0.062 (2)0.022 (3)0.006 (2)0.021 (2)
C240.062 (2)0.050 (2)0.052 (2)0.0065 (18)0.0248 (18)0.0042 (18)
C250.082 (3)0.049 (2)0.046 (2)0.024 (2)0.0169 (19)0.0066 (18)
C260.051 (2)0.0404 (19)0.0398 (18)0.0012 (16)0.0091 (15)0.0004 (15)
Geometric parameters (Å, º) top
O1—C41.210 (4)C11—H11B0.9700
O2—C81.211 (4)C12—C131.556 (4)
O5—C161.195 (4)C12—H12A0.9700
O3—C151.431 (4)C12—H12B0.9700
O3—C141.453 (4)C13—C141.523 (4)
O4—C161.340 (4)C13—C261.536 (4)
O4—C171.464 (4)C13—C171.545 (4)
O6—C201.349 (6)C14—C151.473 (4)
O6—C211.357 (5)C15—C161.483 (5)
C1—C21.522 (4)C15—H15A0.9800
C1—C61.548 (4)C17—C181.495 (5)
C1—C101.548 (4)C17—H17A0.9800
C1—C241.550 (5)C18—C211.341 (5)
C2—C31.318 (5)C18—C191.422 (5)
C2—H2A0.9300C19—C201.330 (6)
C3—C41.462 (5)C19—H19A0.9300
C3—H3A0.9300C20—H20A0.9300
C4—C51.529 (5)C21—H21A0.9300
C5—C231.535 (6)C22—H22A0.9600
C5—C221.538 (5)C22—H22B0.9600
C5—C61.552 (4)C22—H22C0.9600
C6—C71.540 (5)C23—H23A0.9600
C6—H6A0.9800C23—H23B0.9600
C7—C81.507 (5)C23—H23C0.9600
C7—H7A0.9700C24—H24A0.9600
C7—H7B0.9700C24—H24B0.9600
C8—C91.517 (5)C24—H24C0.9600
C9—C251.542 (5)C25—H25A0.9600
C9—C141.552 (4)C25—H25B0.9600
C9—C101.579 (4)C25—H25C0.9600
C10—C111.525 (4)C26—H26A0.9600
C10—H10A0.9800C26—H26B0.9600
C11—C121.530 (5)C26—H26C0.9600
C11—H11A0.9700
C15—O3—C1461.4 (2)C14—C13—C12108.5 (2)
C16—O4—C17121.1 (2)C26—C13—C12113.4 (3)
C20—O6—C21106.0 (3)C17—C13—C12107.7 (2)
C2—C1—C6105.4 (3)O3—C14—C1558.6 (2)
C2—C1—C10108.9 (2)O3—C14—C13111.5 (2)
C6—C1—C10105.6 (2)C15—C14—C13116.5 (3)
C2—C1—C24105.2 (2)O3—C14—C9114.5 (2)
C6—C1—C24117.6 (3)C15—C14—C9119.5 (3)
C10—C1—C24113.7 (3)C13—C14—C9120.0 (2)
C3—C2—C1123.0 (3)O3—C15—C1460.00 (19)
C3—C2—H2A118.5O3—C15—C16116.7 (3)
C1—C2—H2A118.5C14—C15—C16119.9 (3)
C2—C3—C4123.4 (3)O3—C15—H15A116.1
C2—C3—H3A118.3C14—C15—H15A116.1
C4—C3—H3A118.3C16—C15—H15A116.1
O1—C4—C3120.2 (4)O5—C16—O4120.0 (3)
O1—C4—C5120.2 (4)O5—C16—C15122.6 (3)
C3—C4—C5119.5 (3)O4—C16—C15117.4 (3)
C4—C5—C23107.2 (3)O4—C17—C18104.4 (2)
C4—C5—C22108.1 (3)O4—C17—C13112.4 (2)
C23—C5—C22108.1 (3)C18—C17—C13114.8 (3)
C4—C5—C6109.2 (3)O4—C17—H17A108.3
C23—C5—C6109.8 (3)C18—C17—H17A108.3
C22—C5—C6114.3 (3)C13—C17—H17A108.3
C7—C6—C1113.0 (3)C21—C18—C19105.6 (4)
C7—C6—C5113.4 (3)C21—C18—C17127.1 (3)
C1—C6—C5116.4 (2)C19—C18—C17127.2 (3)
C7—C6—H6A104.1C20—C19—C18106.5 (4)
C1—C6—H6A104.1C20—C19—H19A126.8
C5—C6—H6A104.1C18—C19—H19A126.8
C8—C7—C6110.2 (3)C19—C20—O6111.1 (4)
C8—C7—H7A109.6C19—C20—H20A124.5
C6—C7—H7A109.6O6—C20—H20A124.5
C8—C7—H7B109.6C18—C21—O6110.8 (4)
C6—C7—H7B109.6C18—C21—H21A124.6
H7A—C7—H7B108.1O6—C21—H21A124.6
O2—C8—C7121.8 (3)C5—C22—H22A109.5
O2—C8—C9123.4 (3)C5—C22—H22B109.5
C7—C8—C9114.7 (3)H22A—C22—H22B109.5
C8—C9—C25108.6 (3)C5—C22—H22C109.5
C8—C9—C14113.5 (2)H22A—C22—H22C109.5
C25—C9—C14107.8 (3)H22B—C22—H22C109.5
C8—C9—C10105.1 (2)C5—C23—H23A109.5
C25—C9—C10114.9 (3)C5—C23—H23B109.5
C14—C9—C10107.0 (2)H23A—C23—H23B109.5
C11—C10—C1120.2 (2)C5—C23—H23C109.5
C11—C10—C9107.2 (3)H23A—C23—H23C109.5
C1—C10—C9115.1 (2)H23B—C23—H23C109.5
C11—C10—H10A104.2C1—C24—H24A109.5
C1—C10—H10A104.2C1—C24—H24B109.5
C9—C10—H10A104.2H24A—C24—H24B109.5
C10—C11—C12108.8 (3)C1—C24—H24C109.5
C10—C11—H11A109.9H24A—C24—H24C109.5
C12—C11—H11A109.9H24B—C24—H24C109.5
C10—C11—H11B109.9C9—C25—H25A109.5
C12—C11—H11B109.9C9—C25—H25B109.5
H11A—C11—H11B108.3H25A—C25—H25B109.5
C11—C12—C13114.1 (3)C9—C25—H25C109.5
C11—C12—H12A108.7H25A—C25—H25C109.5
C13—C12—H12A108.7H25B—C25—H25C109.5
C11—C12—H12B108.7C13—C26—H26A109.5
C13—C12—H12B108.7C13—C26—H26B109.5
H12A—C12—H12B107.6H26A—C26—H26B109.5
C14—C13—C26109.7 (2)C13—C26—H26C109.5
C14—C13—C17108.2 (2)H26A—C26—H26C109.5
C26—C13—C17109.3 (2)H26B—C26—H26C109.5
C6—C1—C2—C332.8 (4)C15—O3—C14—C13108.7 (3)
C10—C1—C2—C3145.7 (3)C15—O3—C14—C9110.9 (3)
C24—C1—C2—C392.1 (4)C26—C13—C14—O3151.2 (2)
C1—C2—C3—C41.0 (5)C17—C13—C14—O332.0 (3)
C2—C3—C4—O1166.4 (4)C12—C13—C14—O384.5 (3)
C2—C3—C4—C511.9 (5)C26—C13—C14—C1586.6 (3)
O1—C4—C5—C2352.6 (5)C17—C13—C14—C1532.6 (4)
C3—C4—C5—C23129.0 (4)C12—C13—C14—C15149.1 (3)
O1—C4—C5—C2263.7 (5)C26—C13—C14—C970.9 (3)
C3—C4—C5—C22114.7 (4)C17—C13—C14—C9169.9 (2)
O1—C4—C5—C6171.5 (4)C12—C13—C14—C953.4 (3)
C3—C4—C5—C610.2 (4)C8—C9—C14—O3127.0 (3)
C2—C1—C6—C7170.8 (3)C25—C9—C14—O36.6 (4)
C10—C1—C6—C755.6 (3)C10—C9—C14—O3117.5 (3)
C24—C1—C6—C772.4 (3)C8—C9—C14—C1560.6 (4)
C2—C1—C6—C555.4 (3)C25—C9—C14—C1559.8 (4)
C10—C1—C6—C5170.6 (3)C10—C9—C14—C15176.1 (3)
C24—C1—C6—C561.3 (4)C8—C9—C14—C1396.3 (3)
C4—C5—C6—C7178.8 (3)C25—C9—C14—C13143.4 (3)
C23—C5—C6—C764.0 (4)C10—C9—C14—C1319.2 (3)
C22—C5—C6—C757.7 (4)C14—O3—C15—C16110.7 (3)
C4—C5—C6—C145.2 (4)C13—C14—C15—O3100.1 (3)
C23—C5—C6—C1162.4 (3)C9—C14—C15—O3102.2 (3)
C22—C5—C6—C175.9 (4)O3—C14—C15—C16105.5 (4)
C1—C6—C7—C856.3 (4)C13—C14—C15—C165.4 (5)
C5—C6—C7—C8168.5 (3)C9—C14—C15—C16152.3 (3)
C6—C7—C8—O2119.2 (4)C17—O4—C16—O5177.5 (3)
C6—C7—C8—C957.6 (4)C17—O4—C16—C150.7 (5)
O2—C8—C9—C25116.2 (4)O3—C15—C16—O5137.5 (4)
C7—C8—C9—C2567.0 (4)C14—C15—C16—O5153.4 (3)
O2—C8—C9—C143.7 (5)O3—C15—C16—O444.4 (4)
C7—C8—C9—C14173.0 (3)C14—C15—C16—O424.7 (5)
O2—C8—C9—C10120.4 (4)C16—O4—C17—C18165.2 (3)
C7—C8—C9—C1056.4 (4)C16—O4—C17—C1340.1 (4)
C2—C1—C10—C1158.0 (4)C14—C13—C17—O454.8 (3)
C6—C1—C10—C11170.8 (3)C26—C13—C17—O464.7 (3)
C24—C1—C10—C1158.9 (4)C12—C13—C17—O4171.8 (3)
C2—C1—C10—C9171.4 (2)C14—C13—C17—C18173.9 (3)
C6—C1—C10—C958.6 (3)C26—C13—C17—C1854.5 (3)
C24—C1—C10—C971.7 (3)C12—C13—C17—C1869.1 (3)
C8—C9—C10—C11164.8 (3)O4—C17—C18—C21147.3 (3)
C25—C9—C10—C1175.9 (3)C13—C17—C18—C2189.2 (4)
C14—C9—C10—C1143.8 (3)O4—C17—C18—C1929.9 (5)
C8—C9—C10—C158.6 (3)C13—C17—C18—C1993.6 (4)
C25—C9—C10—C160.7 (4)C21—C18—C19—C201.0 (5)
C14—C9—C10—C1179.6 (2)C17—C18—C19—C20176.7 (3)
C1—C10—C11—C12150.9 (3)C18—C19—C20—O61.5 (5)
C9—C10—C11—C1275.1 (3)C21—O6—C20—C191.5 (5)
C10—C11—C12—C1338.9 (4)C19—C18—C21—O60.1 (4)
C11—C12—C13—C1421.1 (4)C17—C18—C21—O6177.6 (3)
C11—C12—C13—C26101.0 (3)C20—O6—C21—C180.8 (4)
C11—C12—C13—C17138.0 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C11—H11B···O2i0.972.353.288 (4)162
C21—H21A···O5i0.932.433.361 (5)176
C23—H23A···O10.962.502.846 (6)101
Symmetry code: (i) x1, y, z.
 

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