Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807020648/bx2079sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807020648/bx2079Isup2.hkl |
CCDC reference: 647721
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.004 Å
- R factor = 0.045
- wR factor = 0.146
- Data-to-parameter ratio = 14.6
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 12
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 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
The compound was obtained as Colourless block crystals using the tecnique described by Cheng et al., 2004.
The H atoms were positioned geometrically (C—H = 0.93–0.98 Å) and refined as riding with Uiso(H) = 1.2Ueq(C) or 1.5 Ueq(methyl C).
Coenzyme Q0 is the simplest ubiquinone that has no isoprenyl side chain. Its importance lies in the use of synthesizing other coenzyme Q compounds, especially coenzyme Q10 which plays a central role in the two important biological electron-transfer reactions–respiration and photosynthesis. 3,4,5-trimethoxy-methylbenzene is the intermediate in the synthesis of Coenzyme Qo. We report here the structure of the title compound, (I), Fig 1. The bond lengths and angles of the title compound agree with those in the related compound 2,3,4-Trimethoxy-6-methylbenzaldehyde (Zhang et al., 2005) as representative example. (Table 1).
For related literature, see: Cheng et al. (2004); Zhang et al. (2005).
Data collection: SMART (Bruker,1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick,1997); program(s) used to refine structure: SHELXL97 (Sheldrick,1997); molecular graphics: SHELXTL ( Bruker,1997); software used to prepare material for publication: SHELXTL (Bruker, 1997).
C10H14O3 | F(000) = 784 |
Mr = 182.21 | Dx = 1.204 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 2724 reflections |
a = 13.902 (11) Å | θ = 2.8–22.5° |
b = 8.123 (7) Å | µ = 0.09 mm−1 |
c = 18.021 (14) Å | T = 294 K |
β = 98.883 (14)° | Block, colourless |
V = 2011 (3) Å3 | 0.26 × 0.24 × 0.22 mm |
Z = 8 |
Bruker SMART CCD area-detector diffractometer | 3556 independent reflections |
Radiation source: fine-focus sealed tube | 2019 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
φ and ω scans | θmax = 25.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | h = −10→16 |
Tmin = 0.978, Tmax = 0.981 | k = −9→9 |
10097 measured reflections | l = −21→20 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.045 | H-atom parameters constrained |
wR(F2) = 0.146 | w = 1/[σ2(Fo2) + (0.0655P)2 + 0.3999P] where P = (Fo2 + 2Fc2)/3 |
S = 1.00 | (Δ/σ)max = 0.001 |
3556 reflections | Δρmax = 0.16 e Å−3 |
243 parameters | Δρmin = −0.15 e Å−3 |
12 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0160 (19) |
C10H14O3 | V = 2011 (3) Å3 |
Mr = 182.21 | Z = 8 |
Monoclinic, P21/n | Mo Kα radiation |
a = 13.902 (11) Å | µ = 0.09 mm−1 |
b = 8.123 (7) Å | T = 294 K |
c = 18.021 (14) Å | 0.26 × 0.24 × 0.22 mm |
β = 98.883 (14)° |
Bruker SMART CCD area-detector diffractometer | 3556 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 1997) | 2019 reflections with I > 2σ(I) |
Tmin = 0.978, Tmax = 0.981 | Rint = 0.045 |
10097 measured reflections |
R[F2 > 2σ(F2)] = 0.045 | 12 restraints |
wR(F2) = 0.146 | H-atom parameters constrained |
S = 1.00 | Δρmax = 0.16 e Å−3 |
3556 reflections | Δρmin = −0.15 e Å−3 |
243 parameters |
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 | 0.02646 (13) | 0.7944 (2) | 0.93359 (11) | 0.0811 (6) | |
O2 | 0.17759 (12) | 0.6040 (2) | 0.98496 (9) | 0.0737 (5) | |
O3 | 0.35210 (14) | 0.6563 (2) | 0.94730 (11) | 0.0850 (6) | |
O4 | 0.31318 (13) | 0.2503 (2) | 0.08410 (9) | 0.0780 (5) | |
O5 | 0.37108 (12) | 0.37561 (18) | 0.22006 (9) | 0.0646 (5) | |
O6 | 0.47742 (12) | 0.20326 (19) | 0.32750 (9) | 0.0687 (5) | |
C1 | 0.2257 (3) | 1.1155 (4) | 0.78266 (19) | 0.1166 (12) | |
H1A | 0.2632 | 1.0745 | 0.7462 | 0.175* | |
H1B | 0.2590 | 1.2069 | 0.8089 | 0.175* | |
H1C | 0.1630 | 1.1509 | 0.7578 | 0.175* | |
C2 | 0.2127 (2) | 0.9804 (3) | 0.83815 (13) | 0.0715 (7) | |
C3 | 0.12352 (19) | 0.9533 (3) | 0.85913 (13) | 0.0666 (7) | |
H3 | 0.0706 | 1.0181 | 0.8393 | 0.080* | |
C4 | 0.11210 (18) | 0.8303 (3) | 0.90965 (13) | 0.0603 (6) | |
C5 | 0.19031 (18) | 0.7328 (3) | 0.93873 (12) | 0.0565 (6) | |
C6 | 0.27995 (19) | 0.7610 (3) | 0.91703 (13) | 0.0612 (6) | |
C7 | 0.2911 (2) | 0.8853 (3) | 0.86754 (13) | 0.0687 (7) | |
H7 | 0.3519 | 0.9053 | 0.8539 | 0.082* | |
C8 | −0.0564 (2) | 0.8845 (4) | 0.90251 (19) | 0.1051 (11) | |
H8A | −0.0490 | 0.9972 | 0.9184 | 0.158* | |
H8B | −0.1130 | 0.8386 | 0.9192 | 0.158* | |
H8C | −0.0639 | 0.8793 | 0.8487 | 0.158* | |
C9 | 0.2051 (2) | 0.6352 (4) | 1.06233 (15) | 0.0933 (9) | |
H9A | 0.2725 | 0.6660 | 1.0720 | 0.140* | |
H9B | 0.1953 | 0.5377 | 1.0904 | 0.140* | |
H9C | 0.1660 | 0.7230 | 1.0773 | 0.140* | |
C10 | 0.4437 (2) | 0.6752 (5) | 0.9263 (2) | 0.1088 (11) | |
H10A | 0.4389 | 0.6599 | 0.8730 | 0.163* | |
H10B | 0.4875 | 0.5950 | 0.9519 | 0.163* | |
H10C | 0.4678 | 0.7838 | 0.9394 | 0.163* | |
C11 | 0.4870 (2) | −0.2676 (3) | 0.15599 (17) | 0.0894 (9) | |
H11A | 0.5209 | −0.3176 | 0.2008 | 0.134* | |
H11B | 0.5295 | −0.2618 | 0.1188 | 0.134* | |
H11C | 0.4309 | −0.3326 | 0.1371 | 0.134* | |
C12 | 0.45528 (17) | −0.0966 (3) | 0.17368 (14) | 0.0625 (6) | |
C13 | 0.39781 (17) | −0.0057 (3) | 0.11903 (14) | 0.0640 (7) | |
H13 | 0.3789 | −0.0504 | 0.0715 | 0.077* | |
C14 | 0.36843 (16) | 0.1505 (3) | 0.13461 (13) | 0.0564 (6) | |
C15 | 0.39629 (15) | 0.2174 (3) | 0.20540 (12) | 0.0505 (6) | |
C16 | 0.45387 (15) | 0.1268 (3) | 0.25996 (12) | 0.0517 (6) | |
C17 | 0.48328 (16) | −0.0301 (3) | 0.24381 (14) | 0.0601 (6) | |
H17 | 0.5222 | −0.0910 | 0.2806 | 0.072* | |
C18 | 0.2924 (2) | 0.1991 (4) | 0.00807 (15) | 0.0917 (9) | |
H18A | 0.3522 | 0.1777 | −0.0106 | 0.138* | |
H18B | 0.2571 | 0.2844 | −0.0214 | 0.138* | |
H18C | 0.2538 | 0.1007 | 0.0047 | 0.138* | |
C19 | 0.2803 (2) | 0.3894 (3) | 0.24503 (16) | 0.0835 (8) | |
H19A | 0.2306 | 0.3419 | 0.2084 | 0.125* | |
H19B | 0.2658 | 0.5035 | 0.2519 | 0.125* | |
H19C | 0.2825 | 0.3322 | 0.2919 | 0.125* | |
C20 | 0.5391 (2) | 0.1175 (4) | 0.38557 (15) | 0.0885 (9) | |
H20A | 0.5069 | 0.0195 | 0.3985 | 0.133* | |
H20B | 0.5531 | 0.1870 | 0.4290 | 0.133* | |
H20C | 0.5987 | 0.0883 | 0.3682 | 0.133* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0687 (12) | 0.0801 (12) | 0.0936 (14) | −0.0031 (10) | 0.0094 (10) | 0.0109 (10) |
O2 | 0.0848 (12) | 0.0626 (11) | 0.0695 (11) | −0.0120 (9) | −0.0015 (9) | 0.0113 (9) |
O3 | 0.0781 (13) | 0.0901 (14) | 0.0876 (13) | 0.0125 (10) | 0.0148 (10) | 0.0178 (11) |
O4 | 0.0978 (13) | 0.0760 (12) | 0.0544 (10) | 0.0159 (10) | −0.0066 (9) | 0.0013 (9) |
O5 | 0.0778 (11) | 0.0439 (9) | 0.0709 (11) | 0.0034 (8) | 0.0079 (9) | 0.0009 (8) |
O6 | 0.0840 (12) | 0.0566 (10) | 0.0592 (10) | 0.0067 (8) | −0.0086 (8) | −0.0028 (8) |
C1 | 0.135 (3) | 0.114 (3) | 0.104 (2) | 0.009 (2) | 0.029 (2) | 0.054 (2) |
C2 | 0.096 (2) | 0.0670 (17) | 0.0517 (15) | −0.0009 (15) | 0.0120 (14) | 0.0062 (13) |
C3 | 0.0778 (18) | 0.0611 (16) | 0.0579 (15) | 0.0044 (13) | 0.0011 (13) | 0.0029 (13) |
C4 | 0.0671 (16) | 0.0553 (15) | 0.0562 (15) | −0.0058 (12) | 0.0022 (12) | −0.0048 (12) |
C5 | 0.0702 (16) | 0.0484 (14) | 0.0486 (13) | −0.0057 (12) | 0.0013 (12) | 0.0026 (11) |
C6 | 0.0721 (17) | 0.0634 (16) | 0.0466 (13) | 0.0052 (13) | 0.0041 (12) | −0.0010 (12) |
C7 | 0.0826 (18) | 0.0694 (17) | 0.0569 (15) | −0.0006 (14) | 0.0200 (13) | 0.0000 (13) |
C8 | 0.0640 (18) | 0.116 (3) | 0.132 (3) | 0.0141 (17) | 0.0053 (18) | 0.012 (2) |
C9 | 0.118 (2) | 0.101 (2) | 0.0594 (18) | −0.0078 (18) | 0.0089 (16) | 0.0130 (16) |
C10 | 0.083 (2) | 0.133 (3) | 0.115 (3) | 0.0250 (19) | 0.0279 (19) | 0.019 (2) |
C11 | 0.102 (2) | 0.0650 (18) | 0.101 (2) | 0.0152 (15) | 0.0164 (17) | −0.0127 (16) |
C12 | 0.0645 (15) | 0.0518 (14) | 0.0724 (17) | 0.0016 (12) | 0.0145 (13) | −0.0049 (13) |
C13 | 0.0726 (16) | 0.0616 (16) | 0.0577 (15) | −0.0027 (13) | 0.0095 (12) | −0.0094 (12) |
C14 | 0.0584 (14) | 0.0546 (15) | 0.0553 (14) | 0.0004 (11) | 0.0056 (11) | 0.0039 (12) |
C15 | 0.0543 (13) | 0.0408 (13) | 0.0572 (14) | −0.0029 (10) | 0.0106 (11) | 0.0022 (11) |
C16 | 0.0538 (13) | 0.0475 (13) | 0.0532 (14) | −0.0044 (10) | 0.0067 (11) | −0.0002 (11) |
C17 | 0.0586 (14) | 0.0528 (15) | 0.0682 (16) | 0.0034 (11) | 0.0082 (12) | 0.0068 (12) |
C18 | 0.102 (2) | 0.111 (2) | 0.0554 (16) | 0.0090 (18) | −0.0089 (15) | −0.0018 (16) |
C19 | 0.090 (2) | 0.0728 (18) | 0.090 (2) | 0.0231 (15) | 0.0200 (16) | −0.0050 (16) |
C20 | 0.109 (2) | 0.0823 (19) | 0.0639 (17) | 0.0138 (17) | −0.0203 (15) | 0.0012 (15) |
O1—C4 | 1.359 (3) | C9—H9A | 0.9600 |
O1—C8 | 1.407 (3) | C9—H9B | 0.9600 |
O2—C5 | 1.366 (3) | C9—H9C | 0.9600 |
O2—C9 | 1.411 (3) | C10—H10A | 0.9600 |
O3—C6 | 1.363 (3) | C10—H10B | 0.9600 |
O3—C10 | 1.392 (4) | C10—H10C | 0.9600 |
O4—C14 | 1.364 (3) | C11—C12 | 1.507 (4) |
O4—C18 | 1.418 (3) | C11—H11A | 0.9600 |
O5—C15 | 1.368 (3) | C11—H11B | 0.9600 |
O5—C19 | 1.409 (3) | C11—H11C | 0.9600 |
O6—C16 | 1.361 (3) | C12—C17 | 1.374 (3) |
O6—C20 | 1.428 (3) | C12—C13 | 1.382 (3) |
C1—C2 | 1.514 (4) | C13—C14 | 1.375 (3) |
C1—H1A | 0.9600 | C13—H13 | 0.9300 |
C1—H1B | 0.9600 | C14—C15 | 1.386 (3) |
C1—H1C | 0.9600 | C15—C16 | 1.381 (3) |
C2—C3 | 1.368 (4) | C16—C17 | 1.383 (3) |
C2—C7 | 1.374 (4) | C17—H17 | 0.9300 |
C3—C4 | 1.378 (3) | C18—H18A | 0.9600 |
C3—H3 | 0.9300 | C18—H18B | 0.9600 |
C4—C5 | 1.381 (3) | C18—H18C | 0.9600 |
C5—C6 | 1.382 (3) | C19—H19A | 0.9600 |
C6—C7 | 1.372 (3) | C19—H19B | 0.9600 |
C7—H7 | 0.9300 | C19—H19C | 0.9600 |
C8—H8A | 0.9600 | C20—H20A | 0.9600 |
C8—H8B | 0.9600 | C20—H20B | 0.9600 |
C8—H8C | 0.9600 | C20—H20C | 0.9600 |
C4—O1—C8 | 117.8 (2) | O3—C10—H10C | 109.5 |
C5—O2—C9 | 115.1 (2) | H10A—C10—H10C | 109.5 |
C6—O3—C10 | 118.0 (2) | H10B—C10—H10C | 109.5 |
C14—O4—C18 | 118.7 (2) | C12—C11—H11A | 109.5 |
C15—O5—C19 | 113.90 (18) | C12—C11—H11B | 109.5 |
C16—O6—C20 | 117.85 (19) | H11A—C11—H11B | 109.5 |
C2—C1—H1A | 109.5 | C12—C11—H11C | 109.5 |
C2—C1—H1B | 109.5 | H11A—C11—H11C | 109.5 |
H1A—C1—H1B | 109.5 | H11B—C11—H11C | 109.5 |
C2—C1—H1C | 109.5 | C17—C12—C13 | 119.8 (2) |
H1A—C1—H1C | 109.5 | C17—C12—C11 | 120.4 (2) |
H1B—C1—H1C | 109.5 | C13—C12—C11 | 119.8 (2) |
C3—C2—C7 | 120.1 (2) | C14—C13—C12 | 120.3 (2) |
C3—C2—C1 | 120.3 (3) | C14—C13—H13 | 119.9 |
C7—C2—C1 | 119.6 (3) | C12—C13—H13 | 119.9 |
C2—C3—C4 | 120.1 (2) | O4—C14—C13 | 124.5 (2) |
C2—C3—H3 | 120.0 | O4—C14—C15 | 115.4 (2) |
C4—C3—H3 | 120.0 | C13—C14—C15 | 120.0 (2) |
O1—C4—C3 | 124.2 (2) | O5—C15—C16 | 120.0 (2) |
O1—C4—C5 | 115.7 (2) | O5—C15—C14 | 120.2 (2) |
C3—C4—C5 | 120.2 (2) | C16—C15—C14 | 119.7 (2) |
O2—C5—C4 | 120.1 (2) | O6—C16—C15 | 115.2 (2) |
O2—C5—C6 | 120.5 (2) | O6—C16—C17 | 124.8 (2) |
C4—C5—C6 | 119.3 (2) | C15—C16—C17 | 119.9 (2) |
O3—C6—C7 | 124.7 (2) | C12—C17—C16 | 120.3 (2) |
O3—C6—C5 | 115.1 (2) | C12—C17—H17 | 119.9 |
C7—C6—C5 | 120.2 (2) | C16—C17—H17 | 119.9 |
C6—C7—C2 | 120.1 (2) | O4—C18—H18A | 109.5 |
C6—C7—H7 | 119.9 | O4—C18—H18B | 109.5 |
C2—C7—H7 | 119.9 | H18A—C18—H18B | 109.5 |
O1—C8—H8A | 109.5 | O4—C18—H18C | 109.5 |
O1—C8—H8B | 109.5 | H18A—C18—H18C | 109.5 |
H8A—C8—H8B | 109.5 | H18B—C18—H18C | 109.5 |
O1—C8—H8C | 109.5 | O5—C19—H19A | 109.5 |
H8A—C8—H8C | 109.5 | O5—C19—H19B | 109.5 |
H8B—C8—H8C | 109.5 | H19A—C19—H19B | 109.5 |
O2—C9—H9A | 109.5 | O5—C19—H19C | 109.5 |
O2—C9—H9B | 109.5 | H19A—C19—H19C | 109.5 |
H9A—C9—H9B | 109.5 | H19B—C19—H19C | 109.5 |
O2—C9—H9C | 109.5 | O6—C20—H20A | 109.5 |
H9A—C9—H9C | 109.5 | O6—C20—H20B | 109.5 |
H9B—C9—H9C | 109.5 | H20A—C20—H20B | 109.5 |
O3—C10—H10A | 109.5 | O6—C20—H20C | 109.5 |
O3—C10—H10B | 109.5 | H20A—C20—H20C | 109.5 |
H10A—C10—H10B | 109.5 | H20B—C20—H20C | 109.5 |
C7—C2—C3—C4 | −0.2 (4) | C17—C12—C13—C14 | −0.1 (4) |
C1—C2—C3—C4 | −180.0 (2) | C11—C12—C13—C14 | 180.0 (2) |
C8—O1—C4—C3 | 2.6 (4) | C18—O4—C14—C13 | −7.0 (4) |
C8—O1—C4—C5 | −176.7 (2) | C18—O4—C14—C15 | 172.0 (2) |
C2—C3—C4—O1 | −179.9 (2) | C12—C13—C14—O4 | 178.8 (2) |
C2—C3—C4—C5 | −0.6 (4) | C12—C13—C14—C15 | −0.1 (4) |
C9—O2—C5—C4 | −100.0 (3) | C19—O5—C15—C16 | −94.5 (2) |
C9—O2—C5—C6 | 83.9 (3) | C19—O5—C15—C14 | 88.9 (3) |
O1—C4—C5—O2 | 3.6 (3) | O4—C14—C15—O5 | −2.2 (3) |
C3—C4—C5—O2 | −175.7 (2) | C13—C14—C15—O5 | 176.9 (2) |
O1—C4—C5—C6 | 179.8 (2) | O4—C14—C15—C16 | −178.81 (19) |
C3—C4—C5—C6 | 0.5 (3) | C13—C14—C15—C16 | 0.2 (3) |
C10—O3—C6—C7 | −0.6 (4) | C20—O6—C16—C15 | −178.3 (2) |
C10—O3—C6—C5 | 178.4 (2) | C20—O6—C16—C17 | 1.7 (3) |
O2—C5—C6—O3 | −2.4 (3) | O5—C15—C16—O6 | 3.2 (3) |
C4—C5—C6—O3 | −178.6 (2) | C14—C15—C16—O6 | 179.90 (19) |
O2—C5—C6—C7 | 176.6 (2) | O5—C15—C16—C17 | −176.78 (19) |
C4—C5—C6—C7 | 0.5 (3) | C14—C15—C16—C17 | −0.1 (3) |
O3—C6—C7—C2 | 177.6 (2) | C13—C12—C17—C16 | 0.3 (3) |
C5—C6—C7—C2 | −1.3 (4) | C11—C12—C17—C16 | −179.9 (2) |
C3—C2—C7—C6 | 1.1 (4) | O6—C16—C17—C12 | 179.8 (2) |
C1—C2—C7—C6 | −179.1 (2) | C15—C16—C17—C12 | −0.1 (3) |
Experimental details
Crystal data | |
Chemical formula | C10H14O3 |
Mr | 182.21 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 294 |
a, b, c (Å) | 13.902 (11), 8.123 (7), 18.021 (14) |
β (°) | 98.883 (14) |
V (Å3) | 2011 (3) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 0.09 |
Crystal size (mm) | 0.26 × 0.24 × 0.22 |
Data collection | |
Diffractometer | Bruker SMART CCD area-detector |
Absorption correction | Multi-scan (SADABS; Bruker, 1997) |
Tmin, Tmax | 0.978, 0.981 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10097, 3556, 2019 |
Rint | 0.045 |
(sin θ/λ)max (Å−1) | 0.595 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.045, 0.146, 1.00 |
No. of reflections | 3556 |
No. of parameters | 243 |
No. of restraints | 12 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.16, −0.15 |
Computer programs: SMART (Bruker,1997), SAINT (Bruker, 1997), SHELXS97 (Sheldrick,1997), SHELXL97 (Sheldrick,1997), SHELXTL ( Bruker,1997), SHELXTL (Bruker, 1997).
O1—C4—C5—O2 | 3.6 (3) | O4—C14—C15—O5 | −2.2 (3) |
O2—C5—C6—O3 | −2.4 (3) | O5—C15—C16—O6 | 3.2 (3) |
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Coenzyme Q0 is the simplest ubiquinone that has no isoprenyl side chain. Its importance lies in the use of synthesizing other coenzyme Q compounds, especially coenzyme Q10 which plays a central role in the two important biological electron-transfer reactions–respiration and photosynthesis. 3,4,5-trimethoxy-methylbenzene is the intermediate in the synthesis of Coenzyme Qo. We report here the structure of the title compound, (I), Fig 1. The bond lengths and angles of the title compound agree with those in the related compound 2,3,4-Trimethoxy-6-methylbenzaldehyde (Zhang et al., 2005) as representative example. (Table 1).