Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768108010197/bs5059sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768108010197/bs5059sup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768108010197/bs5059sup3.pdf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768108010197/bs5059sup4.hkl |
CCDC reference: 691554
Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: XD (Volkov et al., 2006); molecular graphics: XD (Volkov et al., 2006); software used to prepare material for publication: XD (Volkov et al., 2006).
C2H4O | F(000) = 96 |
Mr = 44.05 | Dx = 1.162 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71068 Å |
Hall symbol: -P 2yn | Cell parameters from 4382 reflections |
a = 4.633 (5) Å | θ = 4.0–45.0° |
b = 8.400 (1) Å | µ = 0.09 mm−1 |
c = 6.577 (3) Å | T = 100 K |
β = 100.37 (6)° | Block, colourless |
V = 251.8 (3) Å3 | 0.30 × 0.30 × 0.30 mm |
Z = 4 |
Point detector diffractometer | Rint = 0.029 |
Radiation source: fine-focus sealed tube | θmax = 45.0°, θmin = 4.0° |
Graphite monochromator | h = −3→9 |
phi scans | k = −16→16 |
4382 measured reflections | l = −12→13 |
2081 independent reflections | 3 standard reflections every 60 min |
1424 reflections with > 3σ(I) | intensity decay: none |
Refinement on F | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.030 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.046 | H-atom parameters not refined |
S = 1.33 | w1 = 1/[s2(Fo)] |
1424 reflections | (Δ/σ)max < 0.001 |
79 parameters | Δρmax = 0.16 e Å−3 |
0 restraints | Δρmin = −0.14 e Å−3 |
C2H4O | V = 251.8 (3) Å3 |
Mr = 44.05 | Z = 4 |
Monoclinic, P21/n | Mo Kα radiation |
a = 4.633 (5) Å | µ = 0.09 mm−1 |
b = 8.400 (1) Å | T = 100 K |
c = 6.577 (3) Å | 0.30 × 0.30 × 0.30 mm |
β = 100.37 (6)° |
Point detector diffractometer | Rint = 0.029 |
4382 measured reflections | 3 standard reflections every 60 min |
2081 independent reflections | intensity decay: none |
1424 reflections with > 3σ(I) |
R[F2 > 2σ(F2)] = 0.030 | 0 restraints |
wR(F2) = 0.046 | H-atom parameters not refined |
S = 1.33 | Δρmax = 0.16 e Å−3 |
1424 reflections | Δρmin = −0.14 e Å−3 |
79 parameters |
x | y | z | Uiso*/Ueq | ||
O1 | 0.11724 (14) | 0.83112 (6) | 0.12422 (9) | 0.029 | |
C1 | 0.14839 (10) | 0.93872 (5) | 0.29595 (6) | 0.028 | |
C2 | −0.13430 (11) | 0.86471 (5) | 0.21815 (7) | 0.032 | |
H1 | 0.284967 | 0.892148 | 0.437465 | 0.0453 | |
H2 | 0.178797 | 1.064735 | 0.260199 | 0.051247 | |
H3 | −0.311162 | 0.932117 | 0.121699 | 0.044875 | |
H4 | −0.202693 | 0.763616 | 0.30438 | 0.052954 |
U11 | U22 | U33 | U12 | U13 | U23 | |
O1 | 0.0342 (2) | 0.02514 (17) | 0.0292 (2) | 0.0030 (2) | 0.00965 (19) | −0.00383 (17) |
C1 | 0.0318 (2) | 0.02463 (14) | 0.02690 (16) | −0.00004 (14) | 0.00516 (14) | −0.00206 (14) |
C2 | 0.0300 (2) | 0.03357 (17) | 0.03388 (19) | −0.00343 (15) | 0.01159 (16) | 0.00051 (16) |
H1 | 0.045300 | 0.046178 | 0.035411 | 0.002546 | 0.004230 | 0.005772 |
H2 | 0.051247 | 0.030759 | 0.047823 | 0.001095 | 0.013786 | −0.000034 |
H3 | 0.044875 | 0.049165 | 0.046149 | 0.001802 | 0.008638 | 0.004251 |
H4 | 0.052954 | 0.042944 | 0.048024 | 0.003232 | 0.019566 | −0.007580 |
O1—C1 | 1.4335 (17) | C1—H2 | 1.0989 |
O1—C2 | 1.4417 (18) | C2—H3 | 1.0988 |
C1—C2 | 1.4568 (17) | C2—H4 | 1.0990 |
C1—H1 | 1.0990 | ||
C1—O1—C2 | 60.89 (4) | O1—C2—C1 | 59.28 (7) |
O1—C1—C2 | 59.84 (7) | O1—C2—H3 | 115.45 |
O1—C1—H1 | 113.82 | O1—C2—H4 | 113.60 |
O1—C1—H2 | 115.94 | C1—C2—H3 | 120.84 |
C2—C1—H1 | 119.32 | C1—C2—H4 | 118.23 |
C2—C1—H2 | 118.54 | H3—C2—H4 | 116.22 |
H1—C1—H2 | 116.59 | ||
C2—O1—C1—H1 | 111.26 | H1—C1—C2—O1 | −102.08 |
C2—O1—C1—H2 | −109.38 | H1—C1—C2—H3 | 154.78 |
C1—O1—C2—H3 | 112.19 | H1—C1—C2—H4 | 0.01 |
C1—O1—C2—H4 | −109.92 | H2—C1—C2—O1 | 105.06 |
O1—C1—C2—H3 | −103.14 | H2—C1—C2—H3 | 1.92 |
O1—C1—C2—H4 | 102.09 | H2—C1—C2—H4 | −152.85 |
Experimental details
Crystal data | |
Chemical formula | C2H4O |
Mr | 44.05 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 100 |
a, b, c (Å) | 4.633 (5), 8.400 (1), 6.577 (3) |
β (°) | 100.37 (6) |
V (Å3) | 251.8 (3) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 0.09 |
Crystal size (mm) | 0.30 × 0.30 × 0.30 |
Data collection | |
Diffractometer | Point detector diffractometer |
Absorption correction | – |
No. of measured, independent and observed [ > 3σ(I)] reflections | 4382, 2081, 1424 |
Rint | 0.029 |
(sin θ/λ)max (Å−1) | 0.995 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.030, 0.046, 1.33 |
No. of reflections | 1424 |
No. of parameters | 79 |
H-atom treatment | H-atom parameters not refined |
Δρmax, Δρmin (e Å−3) | 0.16, −0.14 |
Computer programs: SHELXS97 (Sheldrick, 2008), XD (Volkov et al., 2006).
O1—C1 | 1.4335 (17) | C1—H2 | 1.0989 |
O1—C2 | 1.4417 (18) | C2—H3 | 1.0988 |
C1—C2 | 1.4568 (17) | C2—H4 | 1.0990 |
C1—H1 | 1.0990 | ||
C1—O1—C2 | 60.89 (4) | O1—C2—C1 | 59.28 (7) |
O1—C1—C2 | 59.84 (7) | O1—C2—H3 | 115.45 |
O1—C1—H1 | 113.82 | O1—C2—H4 | 113.60 |
O1—C1—H2 | 115.94 | C1—C2—H3 | 120.84 |
C2—C1—H1 | 119.32 | C1—C2—H4 | 118.23 |
C2—C1—H2 | 118.54 | H3—C2—H4 | 116.22 |
H1—C1—H2 | 116.59 | ||
C2—O1—C1—H1 | 111.26 | H1—C1—C2—O1 | −102.08 |
C2—O1—C1—H2 | −109.38 | H1—C1—C2—H3 | 154.78 |
C1—O1—C2—H3 | 112.19 | H1—C1—C2—H4 | 0.01 |
C1—O1—C2—H4 | −109.92 | H2—C1—C2—O1 | 105.06 |
O1—C1—C2—H3 | −103.14 | H2—C1—C2—H3 | 1.92 |
O1—C1—C2—H4 | 102.09 | H2—C1—C2—H4 | −152.85 |