Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806036014/bv2031sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806036014/bv2031Isup2.hkl |
CCDC reference: 624011
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.055
- wR factor = 0.105
- Data-to-parameter ratio = 10.5
checkCIF/PLATON results
No syntax errors found
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.113 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.10 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.88 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C19 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C21 H26 O4
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 27.47 From the CIF: _reflns_number_total 2371 Count of symmetry unique reflns 2379 Completeness (_total/calc) 99.66% 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 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT791_ALERT_1_G Confirm the Absolute Configuration of C8 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C11 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C16 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17 = . R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 11 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku, 2004); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.
C21H26O4 | Dx = 1.262 Mg m−3 |
Mr = 342.42 | Melting point: 310.7 K |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.1342 (12) Å | Cell parameters from 10426 reflections |
b = 15.433 (3) Å | θ = 3.4–27.5° |
c = 19.029 (4) Å | µ = 0.09 mm−1 |
V = 1801.5 (6) Å3 | T = 293 K |
Z = 4 | Block, colourless |
F(000) = 736 | 0.11 × 0.11 × 0.08 mm |
Rigaku R-AXIS RAPID IP area-detector diffractometer | 2371 independent reflections |
Radiation source: fine-focus sealed tube | 1444 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.113 |
oscillation scans | θmax = 27.5°, θmin = 3.4° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1997) | h = −7→7 |
Tmin = 0.990, Tmax = 0.993 | k = −20→20 |
17631 measured reflections | l = −24→24 |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.105 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.04P)2] where P = (Fo2 + 2Fc2)/3 |
2371 reflections | (Δ/σ)max < 0.001 |
226 parameters | Δρmax = 0.14 e Å−3 |
0 restraints | Δρmin = −0.16 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
O1 | 1.3252 (4) | 0.51336 (16) | 0.20860 (13) | 0.0776 (8) | |
O2 | 1.4403 (4) | 0.89418 (14) | 0.21697 (13) | 0.0690 (8) | |
H2A | 1.4895 | 0.9373 | 0.2365 | 0.104* | |
O3 | 1.2344 (5) | 1.00202 (16) | −0.04915 (11) | 0.0706 (7) | |
O4 | 1.2838 (6) | 1.17885 (17) | 0.06333 (15) | 0.0932 (10) | |
C1 | 1.2738 (5) | 0.7356 (2) | 0.25108 (16) | 0.0459 (8) | |
H1A | 1.3461 | 0.7767 | 0.2782 | 0.055* | |
C2 | 1.3518 (5) | 0.6555 (2) | 0.25110 (18) | 0.0514 (9) | |
H2B | 1.4750 | 0.6429 | 0.2777 | 0.062* | |
C3 | 1.2494 (6) | 0.5873 (2) | 0.21064 (16) | 0.0533 (9) | |
C4 | 1.0535 (5) | 0.6100 (2) | 0.17392 (16) | 0.0481 (8) | |
H4A | 0.9805 | 0.5667 | 0.1494 | 0.058* | |
C5 | 0.9704 (5) | 0.6900 (2) | 0.17309 (16) | 0.0426 (8) | |
C6 | 0.7737 (5) | 0.7105 (2) | 0.12934 (16) | 0.0488 (8) | |
H6A | 0.6601 | 0.7352 | 0.1586 | 0.059* | |
H6B | 0.7177 | 0.6580 | 0.1078 | 0.059* | |
C7 | 0.8406 (5) | 0.7751 (2) | 0.07269 (17) | 0.0490 (8) | |
H7A | 0.9439 | 0.7478 | 0.0410 | 0.059* | |
H7B | 0.7133 | 0.7916 | 0.0456 | 0.059* | |
C8 | 0.9431 (5) | 0.85536 (19) | 0.10436 (15) | 0.0386 (7) | |
H8A | 0.8330 | 0.8857 | 0.1324 | 0.046* | |
C9 | 1.1406 (5) | 0.83322 (18) | 0.15236 (15) | 0.0358 (7) | |
H9A | 1.2493 | 0.8052 | 0.1223 | 0.043* | |
C10 | 1.0762 (5) | 0.76490 (19) | 0.21037 (16) | 0.0391 (7) | |
C11 | 1.2465 (5) | 0.91652 (18) | 0.18027 (16) | 0.0429 (7) | |
H11A | 1.1455 | 0.9446 | 0.2130 | 0.051* | |
C12 | 1.3052 (5) | 0.98048 (19) | 0.12242 (16) | 0.0462 (8) | |
H12A | 1.3611 | 1.0332 | 0.1436 | 0.055* | |
H12B | 1.4198 | 0.9559 | 0.0935 | 0.055* | |
C13 | 1.1120 (5) | 1.00269 (19) | 0.07634 (16) | 0.0408 (7) | |
C14 | 1.0246 (5) | 0.9160 (2) | 0.04728 (15) | 0.0424 (8) | |
H14A | 1.1507 | 0.8869 | 0.0262 | 0.051* | |
C15 | 0.8790 (6) | 0.9431 (2) | −0.01453 (17) | 0.0567 (9) | |
H15A | 0.8634 | 0.8966 | −0.0484 | 0.068* | |
H15B | 0.7358 | 0.9611 | 0.0014 | 0.068* | |
C16 | 1.0043 (7) | 1.0176 (3) | −0.04458 (18) | 0.0645 (10) | |
H16A | 0.9340 | 1.0569 | −0.0781 | 0.077* | |
C17 | 1.1532 (6) | 1.0528 (2) | 0.00928 (16) | 0.0496 (9) | |
C18 | 1.2401 (7) | 1.1429 (2) | 0.0089 (2) | 0.0684 (11) | |
C19 | 1.2669 (10) | 1.1879 (3) | −0.0603 (2) | 0.1115 (19) | |
H19A | 1.3244 | 1.2450 | −0.0527 | 0.167* | |
H19B | 1.1279 | 1.1921 | −0.0833 | 0.167* | |
H19C | 1.3656 | 1.1555 | −0.0894 | 0.167* | |
C20 | 0.9377 (5) | 1.0534 (2) | 0.11698 (16) | 0.0514 (8) | |
H20A | 0.9994 | 1.1065 | 0.1343 | 0.077* | |
H20B | 0.8868 | 1.0192 | 0.1558 | 0.077* | |
H20C | 0.8178 | 1.0664 | 0.0863 | 0.077* | |
C21 | 0.9162 (5) | 0.8031 (2) | 0.26503 (16) | 0.0521 (9) | |
H21A | 0.8820 | 0.7599 | 0.2996 | 0.078* | |
H21B | 0.7848 | 0.8211 | 0.2418 | 0.078* | |
H21C | 0.9823 | 0.8521 | 0.2876 | 0.078* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.100 (2) | 0.0594 (16) | 0.0731 (18) | 0.0345 (14) | −0.0070 (15) | 0.0095 (13) |
O2 | 0.0615 (15) | 0.0452 (14) | 0.100 (2) | −0.0064 (12) | −0.0425 (15) | 0.0029 (14) |
O3 | 0.0899 (18) | 0.0743 (17) | 0.0476 (14) | −0.0031 (15) | 0.0274 (15) | −0.0044 (13) |
O4 | 0.135 (3) | 0.0671 (18) | 0.077 (2) | −0.0286 (19) | 0.012 (2) | 0.0014 (16) |
C1 | 0.0408 (17) | 0.055 (2) | 0.0420 (18) | −0.0052 (17) | −0.0037 (15) | 0.0059 (16) |
C2 | 0.0412 (18) | 0.061 (2) | 0.053 (2) | 0.0059 (18) | −0.0021 (17) | 0.0214 (18) |
C3 | 0.062 (2) | 0.056 (2) | 0.0420 (19) | 0.008 (2) | 0.0104 (19) | 0.0127 (17) |
C4 | 0.0558 (19) | 0.0461 (19) | 0.0425 (18) | 0.0001 (17) | −0.0021 (17) | 0.0015 (16) |
C5 | 0.0396 (17) | 0.0498 (19) | 0.0383 (18) | −0.0061 (16) | 0.0001 (15) | 0.0028 (16) |
C6 | 0.0408 (17) | 0.050 (2) | 0.056 (2) | −0.0094 (16) | −0.0051 (17) | −0.0008 (16) |
C7 | 0.0479 (19) | 0.056 (2) | 0.0427 (19) | −0.0050 (17) | −0.0087 (15) | −0.0032 (17) |
C8 | 0.0358 (15) | 0.0430 (17) | 0.0371 (17) | 0.0005 (14) | 0.0008 (14) | −0.0031 (14) |
C9 | 0.0338 (15) | 0.0382 (16) | 0.0353 (16) | 0.0034 (14) | 0.0006 (13) | −0.0026 (13) |
C10 | 0.0347 (15) | 0.0451 (17) | 0.0375 (17) | 0.0022 (15) | −0.0003 (14) | −0.0023 (14) |
C11 | 0.0390 (15) | 0.0408 (17) | 0.0487 (18) | 0.0036 (16) | −0.0137 (16) | −0.0042 (15) |
C12 | 0.0436 (18) | 0.0419 (18) | 0.053 (2) | −0.0056 (15) | 0.0006 (15) | −0.0025 (16) |
C13 | 0.0424 (17) | 0.0418 (17) | 0.0382 (17) | 0.0020 (15) | 0.0053 (14) | 0.0004 (15) |
C14 | 0.0440 (17) | 0.0508 (19) | 0.0326 (17) | 0.0030 (16) | 0.0037 (14) | −0.0003 (15) |
C15 | 0.068 (2) | 0.067 (2) | 0.0352 (19) | −0.003 (2) | −0.0061 (17) | 0.0022 (17) |
C16 | 0.081 (3) | 0.072 (3) | 0.040 (2) | 0.001 (2) | −0.0061 (19) | 0.0069 (19) |
C17 | 0.063 (2) | 0.0495 (19) | 0.0364 (19) | 0.0027 (18) | 0.0165 (17) | 0.0047 (16) |
C18 | 0.088 (3) | 0.057 (2) | 0.060 (2) | −0.002 (2) | 0.016 (3) | 0.011 (2) |
C19 | 0.169 (5) | 0.086 (3) | 0.079 (3) | −0.030 (4) | 0.025 (4) | 0.030 (3) |
C20 | 0.061 (2) | 0.0502 (19) | 0.043 (2) | 0.0108 (18) | 0.0106 (17) | 0.0001 (16) |
C21 | 0.0523 (19) | 0.060 (2) | 0.044 (2) | 0.0021 (19) | 0.0068 (16) | −0.0036 (17) |
O1—C3 | 1.233 (4) | C10—C21 | 1.547 (4) |
O2—C11 | 1.422 (3) | C11—C12 | 1.522 (4) |
O2—H2A | 0.8200 | C11—H11A | 0.9800 |
O3—C16 | 1.434 (5) | C12—C13 | 1.513 (4) |
O3—C17 | 1.449 (4) | C12—H12A | 0.9700 |
O4—C18 | 1.205 (4) | C12—H12B | 0.9700 |
C1—C2 | 1.325 (4) | C13—C17 | 1.514 (4) |
C1—C10 | 1.508 (4) | C13—C20 | 1.534 (4) |
C1—H1A | 0.9300 | C13—C14 | 1.543 (4) |
C2—C3 | 1.448 (5) | C14—C15 | 1.535 (4) |
C2—H2B | 0.9300 | C14—H14A | 0.9800 |
C3—C4 | 1.433 (5) | C15—C16 | 1.497 (5) |
C4—C5 | 1.335 (4) | C15—H15A | 0.9700 |
C4—H4A | 0.9300 | C15—H15B | 0.9700 |
C5—C6 | 1.500 (4) | C16—C17 | 1.476 (5) |
C5—C10 | 1.504 (4) | C16—H16A | 0.9800 |
C6—C7 | 1.524 (4) | C17—C18 | 1.488 (5) |
C6—H6A | 0.9700 | C18—C19 | 1.499 (5) |
C6—H6B | 0.9700 | C19—H19A | 0.9600 |
C7—C8 | 1.514 (4) | C19—H19B | 0.9600 |
C7—H7A | 0.9700 | C19—H19C | 0.9600 |
C7—H7B | 0.9700 | C20—H20A | 0.9600 |
C8—C14 | 1.519 (4) | C20—H20B | 0.9600 |
C8—C9 | 1.555 (4) | C20—H20C | 0.9600 |
C8—H8A | 0.9800 | C21—H21A | 0.9600 |
C9—C11 | 1.535 (4) | C21—H21B | 0.9600 |
C9—C10 | 1.577 (4) | C21—H21C | 0.9600 |
C9—H9A | 0.9800 | ||
C11—O2—H2A | 109.5 | C11—C12—H12A | 109.1 |
C16—O3—C17 | 61.6 (2) | C13—C12—H12B | 109.1 |
C2—C1—C10 | 124.8 (3) | C11—C12—H12B | 109.1 |
C2—C1—H1A | 117.6 | H12A—C12—H12B | 107.9 |
C10—C1—H1A | 117.6 | C12—C13—C17 | 118.3 (3) |
C1—C2—C3 | 121.4 (3) | C12—C13—C20 | 111.7 (2) |
C1—C2—H2B | 119.3 | C17—C13—C20 | 106.3 (2) |
C3—C2—H2B | 119.3 | C12—C13—C14 | 106.5 (2) |
O1—C3—C4 | 121.8 (3) | C17—C13—C14 | 101.5 (2) |
O1—C3—C2 | 121.8 (3) | C20—C13—C14 | 112.4 (2) |
C4—C3—C2 | 116.4 (3) | C8—C14—C15 | 121.6 (3) |
C5—C4—C3 | 123.5 (3) | C8—C14—C13 | 113.1 (2) |
C5—C4—H4A | 118.3 | C15—C14—C13 | 103.9 (2) |
C3—C4—H4A | 118.3 | C8—C14—H14A | 105.7 |
C4—C5—C6 | 120.6 (3) | C15—C14—H14A | 105.7 |
C4—C5—C10 | 122.7 (3) | C13—C14—H14A | 105.7 |
C6—C5—C10 | 116.5 (3) | C16—C15—C14 | 101.7 (3) |
C5—C6—C7 | 108.3 (3) | C16—C15—H15A | 111.4 |
C5—C6—H6A | 110.0 | C14—C15—H15A | 111.4 |
C7—C6—H6A | 110.0 | C16—C15—H15B | 111.4 |
C5—C6—H6B | 110.0 | C14—C15—H15B | 111.4 |
C7—C6—H6B | 110.0 | H15A—C15—H15B | 109.3 |
H6A—C6—H6B | 108.4 | O3—C16—C17 | 59.7 (2) |
C8—C7—C6 | 111.4 (2) | O3—C16—C15 | 113.5 (3) |
C8—C7—H7A | 109.3 | C17—C16—C15 | 109.6 (3) |
C6—C7—H7A | 109.3 | O3—C16—H16A | 119.8 |
C8—C7—H7B | 109.3 | C17—C16—H16A | 119.8 |
C6—C7—H7B | 109.3 | C15—C16—H16A | 119.8 |
H7A—C7—H7B | 108.0 | O3—C17—C16 | 58.7 (2) |
C7—C8—C14 | 110.9 (2) | O3—C17—C18 | 112.2 (3) |
C7—C8—C9 | 112.2 (2) | C16—C17—C18 | 124.2 (3) |
C14—C8—C9 | 107.4 (2) | O3—C17—C13 | 115.3 (3) |
C7—C8—H8A | 108.8 | C16—C17—C13 | 107.1 (3) |
C14—C8—H8A | 108.8 | C18—C17—C13 | 122.8 (3) |
C9—C8—H8A | 108.8 | O4—C18—C17 | 120.4 (3) |
C11—C9—C8 | 110.4 (2) | O4—C18—C19 | 121.1 (4) |
C11—C9—C10 | 115.1 (2) | C17—C18—C19 | 118.5 (4) |
C8—C9—C10 | 111.3 (2) | C18—C19—H19A | 109.5 |
C11—C9—H9A | 106.5 | C18—C19—H19B | 109.5 |
C8—C9—H9A | 106.5 | H19A—C19—H19B | 109.5 |
C10—C9—H9A | 106.5 | C18—C19—H19C | 109.5 |
C5—C10—C1 | 111.0 (2) | H19A—C19—H19C | 109.5 |
C5—C10—C21 | 109.6 (2) | H19B—C19—H19C | 109.5 |
C1—C10—C21 | 106.2 (2) | C13—C20—H20A | 109.5 |
C5—C10—C9 | 107.0 (2) | C13—C20—H20B | 109.5 |
C1—C10—C9 | 111.1 (2) | H20A—C20—H20B | 109.5 |
C21—C10—C9 | 112.0 (2) | C13—C20—H20C | 109.5 |
O2—C11—C12 | 108.4 (2) | H20A—C20—H20C | 109.5 |
O2—C11—C9 | 108.7 (2) | H20B—C20—H20C | 109.5 |
C12—C11—C9 | 113.1 (2) | C10—C21—H21A | 109.5 |
O2—C11—H11A | 108.8 | C10—C21—H21B | 109.5 |
C12—C11—H11A | 108.8 | H21A—C21—H21B | 109.5 |
C9—C11—H11A | 108.8 | C10—C21—H21C | 109.5 |
C13—C12—C11 | 112.4 (2) | H21A—C21—H21C | 109.5 |
C13—C12—H12A | 109.1 | H21B—C21—H21C | 109.5 |
C10—C1—C2—C3 | −0.2 (5) | C11—C12—C13—C14 | −56.2 (3) |
C1—C2—C3—O1 | 177.6 (3) | C7—C8—C14—C15 | 50.1 (4) |
C1—C2—C3—C4 | −3.3 (5) | C9—C8—C14—C15 | 172.9 (3) |
O1—C3—C4—C5 | −177.8 (3) | C7—C8—C14—C13 | 174.8 (2) |
C2—C3—C4—C5 | 3.1 (4) | C9—C8—C14—C13 | −62.3 (3) |
C3—C4—C5—C6 | 175.6 (3) | C12—C13—C14—C8 | 62.5 (3) |
C3—C4—C5—C10 | 0.6 (5) | C17—C13—C14—C8 | −173.2 (2) |
C4—C5—C6—C7 | −115.3 (3) | C20—C13—C14—C8 | −60.0 (3) |
C10—C5—C6—C7 | 59.9 (4) | C12—C13—C14—C15 | −163.6 (2) |
C5—C6—C7—C8 | −55.8 (4) | C17—C13—C14—C15 | −39.3 (3) |
C6—C7—C8—C14 | 175.7 (3) | C20—C13—C14—C15 | 73.8 (3) |
C6—C7—C8—C9 | 55.6 (3) | C8—C14—C15—C16 | 166.1 (3) |
C7—C8—C9—C11 | 177.1 (2) | C13—C14—C15—C16 | 37.3 (3) |
C14—C8—C9—C11 | 55.0 (3) | C17—O3—C16—C15 | −99.7 (3) |
C7—C8—C9—C10 | −53.8 (3) | C14—C15—C16—O3 | 43.3 (4) |
C14—C8—C9—C10 | −175.9 (2) | C14—C15—C16—C17 | −21.2 (4) |
C4—C5—C10—C1 | −3.7 (4) | C16—O3—C17—C18 | −117.5 (4) |
C6—C5—C10—C1 | −178.9 (2) | C16—O3—C17—C13 | 95.3 (3) |
C4—C5—C10—C21 | −120.8 (3) | C15—C16—C17—O3 | 106.4 (3) |
C6—C5—C10—C21 | 64.1 (3) | O3—C16—C17—C18 | 97.1 (4) |
C4—C5—C10—C9 | 117.6 (3) | C15—C16—C17—C18 | −156.5 (3) |
C6—C5—C10—C9 | −57.5 (3) | O3—C16—C17—C13 | −109.7 (3) |
C2—C1—C10—C5 | 3.5 (4) | C15—C16—C17—C13 | −3.3 (4) |
C2—C1—C10—C21 | 122.7 (3) | C12—C13—C17—O3 | 79.2 (4) |
C2—C1—C10—C9 | −115.4 (3) | C20—C13—C17—O3 | −154.4 (3) |
C11—C9—C10—C5 | 178.4 (2) | C14—C13—C17—O3 | −36.7 (3) |
C8—C9—C10—C5 | 51.9 (3) | C12—C13—C17—C16 | 142.1 (3) |
C11—C9—C10—C1 | −60.3 (3) | C20—C13—C17—C16 | −91.5 (3) |
C8—C9—C10—C1 | 173.1 (2) | C14—C13—C17—C16 | 26.2 (3) |
C11—C9—C10—C21 | 58.3 (3) | C12—C13—C17—C18 | −64.2 (4) |
C8—C9—C10—C21 | −68.3 (3) | C20—C13—C17—C18 | 62.2 (4) |
C8—C9—C11—O2 | −173.3 (2) | C14—C13—C17—C18 | 179.9 (3) |
C10—C9—C11—O2 | 59.7 (3) | O3—C17—C18—O4 | −143.4 (4) |
C8—C9—C11—C12 | −52.9 (3) | C16—C17—C18—O4 | 150.2 (4) |
C10—C9—C11—C12 | −179.9 (2) | C13—C17—C18—O4 | 1.0 (6) |
O2—C11—C12—C13 | 175.3 (2) | O3—C17—C18—C19 | 37.9 (6) |
C9—C11—C12—C13 | 54.7 (3) | C16—C17—C18—C19 | −28.5 (6) |
C11—C12—C13—C17 | −169.4 (3) | C13—C17—C18—C19 | −177.7 (4) |
C11—C12—C13—C20 | 66.8 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2A···O1i | 0.82 | 1.94 | 2.731 (3) | 162 |
Symmetry code: (i) −x+3, y+1/2, −z+1/2. |
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