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Two subsets of data, corresponding to different crystalline modifications of the title compound, 5-oxatricyclo[5.1.0.01,3]octane-4-one (C7H8O2), have been obtained from the same experiment. Both structures were successfully solved and refined. The packing of identical layers of molecules is different for monoclinic and orthorhombic forms.
Supporting information
CCDC references: 193577; 193578
For both compounds, data collection: Bruker SMART; cell refinement: Bruker SAINT; data reduction: Bruker SHELXTL; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Bruker SHELXTL; software used to prepare material for publication: Bruker SHELXTL.
(a) 5-oxatricyclo[5.1.0.0
1,3]octane-4-one
top
Crystal data top
C7H8O2 | Dx = 1.358 Mg m−3 |
Mr = 124.13 | Melting point = 42–43 K |
Orthorhombic, P212121 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.9644 (8) Å | Cell parameters from 4038 reflections |
b = 8.1854 (7) Å | θ = 2.3–30.1° |
c = 7.4422 (6) Å | µ = 0.10 mm−1 |
V = 607.01 (9) Å3 | T = 110 K |
Z = 4 | Plate, colourless |
F(000) = 264 | 0.48 × 0.34 × 0.16 mm |
Data collection top
Bruker SMART CCD 1K diffractometer | 1166 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.049 |
Graphite monochromator | θmax = 30.2°, θmin = 3.2° |
Detector resolution: 8 pixels mm-1 | h = −13→13 |
ω–scan | k = −11→11 |
4859 measured reflections | l = −10→10 |
1266 independent reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.037 | All H-atom parameters refined |
wR(F2) = 0.089 | w = 1/[σ2(Fo2) + (0.050P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.17 | (Δ/σ)max < 0.001 |
1266 reflections | Δρmax = 0.16 e Å−3 |
114 parameters | Δρmin = −0.15 e Å−3 |
0 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.2 (12) |
Crystal data top
C7H8O2 | V = 607.01 (9) Å3 |
Mr = 124.13 | Z = 4 |
Orthorhombic, P212121 | Mo Kα radiation |
a = 9.9644 (8) Å | µ = 0.10 mm−1 |
b = 8.1854 (7) Å | T = 110 K |
c = 7.4422 (6) Å | 0.48 × 0.34 × 0.16 mm |
Data collection top
Bruker SMART CCD 1K diffractometer | 1166 reflections with I > 2σ(I) |
4859 measured reflections | Rint = 0.049 |
1266 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.037 | All H-atom parameters refined |
wR(F2) = 0.089 | Δρmax = 0.16 e Å−3 |
S = 1.17 | Δρmin = −0.15 e Å−3 |
1266 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
114 parameters | Absolute structure parameter: −0.2 (12) |
0 restraints | |
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 | x | y | z | Uiso*/Ueq | |
O1 | 0.21905 (11) | −0.15125 (12) | 0.26290 (18) | 0.0260 (3) | |
O2 | 0.38301 (9) | 0.02799 (12) | 0.25365 (16) | 0.0210 (2) | |
C1 | 0.34883 (14) | 0.32494 (17) | 0.2517 (2) | 0.0201 (3) | |
C2 | 0.26266 (16) | 0.42739 (19) | 0.1214 (2) | 0.0252 (3) | |
C3 | 0.15590 (15) | 0.12333 (19) | 0.1939 (2) | 0.0198 (3) | |
C4 | 0.09789 (14) | 0.2307 (2) | 0.3476 (2) | 0.0239 (3) | |
C5 | 0.20336 (14) | 0.29164 (17) | 0.2272 (2) | 0.0196 (3) | |
C6 | 0.43111 (15) | 0.18587 (19) | 0.1806 (2) | 0.0213 (3) | |
C7 | 0.25171 (13) | −0.01082 (17) | 0.23866 (19) | 0.0190 (3) | |
H1A | 0.382 (2) | 0.378 (2) | 0.365 (3) | 0.028 (5)* | |
H2A | 0.2750 (19) | 0.401 (3) | −0.013 (3) | 0.033 (6)* | |
H2B | 0.2432 (19) | 0.536 (3) | 0.165 (3) | 0.023 (5)* | |
H3A | 0.0930 (16) | 0.098 (2) | 0.090 (2) | 0.022 (5)* | |
H4A | 0.125 (2) | 0.205 (3) | 0.476 (3) | 0.041 (5)* | |
H4B | 0.0041 (14) | 0.262 (2) | 0.332 (3) | 0.019 (5)* | |
H6A | 0.5222 (16) | 0.196 (2) | 0.208 (2) | 0.012 (4)* | |
H6B | 0.4208 (15) | 0.175 (3) | 0.050 (2) | 0.019 (4)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1 | 0.0261 (5) | 0.0182 (5) | 0.0339 (6) | −0.0019 (4) | 0.0004 (5) | 0.0015 (5) |
O2 | 0.0166 (5) | 0.0185 (5) | 0.0279 (5) | 0.0011 (3) | 0.0010 (4) | 0.0019 (4) |
C1 | 0.0197 (6) | 0.0174 (6) | 0.0230 (6) | −0.0009 (5) | −0.0016 (6) | −0.0008 (6) |
C2 | 0.0317 (8) | 0.0172 (7) | 0.0269 (8) | 0.0031 (6) | −0.0025 (6) | 0.0046 (6) |
C3 | 0.0189 (6) | 0.0192 (7) | 0.0213 (7) | −0.0003 (5) | −0.0024 (5) | 0.0011 (6) |
C4 | 0.0177 (7) | 0.0269 (8) | 0.0272 (8) | 0.0044 (6) | 0.0032 (6) | 0.0011 (6) |
C5 | 0.0194 (6) | 0.0190 (7) | 0.0203 (6) | 0.0016 (5) | −0.0014 (5) | 0.0007 (5) |
C6 | 0.0190 (6) | 0.0197 (7) | 0.0252 (7) | −0.0027 (6) | 0.0030 (5) | −0.0001 (6) |
C7 | 0.0199 (6) | 0.0202 (6) | 0.0169 (6) | 0.0014 (5) | 0.0013 (5) | −0.0003 (5) |
Geometric parameters (Å, º) top
O1—C7 | 1.2082 (18) | C3—C5 | 1.477 (2) |
O2—C7 | 1.3510 (17) | C3—C7 | 1.493 (2) |
O2—C6 | 1.4816 (18) | C3—C4 | 1.555 (2) |
C1—C5 | 1.4861 (19) | C3—H3A | 1.017 (18) |
C1—C6 | 1.499 (2) | C4—C5 | 1.469 (2) |
C1—C2 | 1.543 (2) | C4—H4A | 1.01 (2) |
C1—H1A | 1.00 (2) | C4—H4B | 0.976 (14) |
C2—C5 | 1.484 (2) | C6—H6A | 0.935 (16) |
C2—H2A | 1.03 (2) | C6—H6B | 0.982 (18) |
C2—H2B | 0.97 (2) | | |
| | | |
C7—O2—C6 | 119.22 (11) | C5—C4—H4A | 116.9 (14) |
C5—C1—C6 | 110.55 (11) | C3—C4—H4A | 118.2 (14) |
C5—C1—C2 | 58.66 (9) | C5—C4—H4B | 121.6 (12) |
C6—C1—C2 | 119.70 (13) | C3—C4—H4B | 114.6 (11) |
C5—C1—H1A | 120.0 (11) | H4A—C4—H4B | 115.2 (16) |
C6—C1—H1A | 116.6 (11) | C4—C5—C3 | 63.70 (10) |
C2—C1—H1A | 118.3 (11) | C4—C5—C2 | 149.61 (14) |
C5—C2—C1 | 58.76 (9) | C3—C5—C2 | 137.43 (15) |
C5—C2—H2A | 114.0 (12) | C4—C5—C1 | 133.27 (14) |
C1—C2—H2A | 115.5 (11) | C3—C5—C1 | 120.25 (12) |
C5—C2—H2B | 115.7 (12) | C2—C5—C1 | 62.58 (10) |
C1—C2—H2B | 113.8 (13) | O2—C6—C1 | 110.85 (11) |
H2A—C2—H2B | 122.6 (16) | O2—C6—H6A | 107.9 (10) |
C5—C3—C7 | 116.34 (12) | C1—C6—H6A | 112.8 (10) |
C5—C3—C4 | 57.87 (10) | O2—C6—H6B | 104.4 (12) |
C7—C3—C4 | 119.31 (13) | C1—C6—H6B | 111.2 (11) |
C5—C3—H3A | 120.9 (11) | H6A—C6—H6B | 109.3 (13) |
C7—C3—H3A | 114.5 (11) | O1—C7—O2 | 118.18 (12) |
C4—C3—H3A | 116.4 (10) | O1—C7—C3 | 124.12 (13) |
C5—C4—C3 | 58.43 (10) | O2—C7—C3 | 117.70 (12) |
(b) 5-oxatricyclo[5.1.0.0
1,3]octane-4-one
top
Crystal data top
C7H8O2 | Dx = 1.367 Mg m−3 |
Mr = 124.13 | Melting point = 42–43 K |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 9.9533 (8) Å | Cell parameters from 3630 reflections |
b = 8.1831 (7) Å | θ = 2.6–30.1° |
c = 7.8129 (6) Å | µ = 0.10 mm−1 |
β = 108.61 (2)° | T = 110 K |
V = 603.06 (8) Å3 | Plate, colourless |
Z = 4 | 0.48 × 0.34 × 0.16 mm |
F(000) = 264 | |
Data collection top
Bruker SMART CCD 1K diffractometer | 1061 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.043 |
Graphite monochromator | θmax = 30.2°, θmin = 2.2° |
Detector resolution: 8 pixels mm-1 | h = −13→13 |
ω–scan | k = −11→11 |
4733 measured reflections | l = −10→10 |
1264 independent reflections | |
Refinement top
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)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.126 | All H-atom parameters refined |
S = 1.60 | w = 1/[σ2(Fo2) + (0.050P)2] where P = (Fo2 + 2Fc2)/3 |
1264 reflections | (Δ/σ)max < 0.001 |
114 parameters | Δρmax = 0.33 e Å−3 |
0 restraints | Δρmin = −0.18 e Å−3 |
Crystal data top
C7H8O2 | V = 603.06 (8) Å3 |
Mr = 124.13 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.9533 (8) Å | µ = 0.10 mm−1 |
b = 8.1831 (7) Å | T = 110 K |
c = 7.8129 (6) Å | 0.48 × 0.34 × 0.16 mm |
β = 108.61 (2)° | |
Data collection top
Bruker SMART CCD 1K diffractometer | 1061 reflections with I > 2σ(I) |
4733 measured reflections | Rint = 0.043 |
1264 independent reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.047 | 0 restraints |
wR(F2) = 0.126 | All H-atom parameters refined |
S = 1.60 | Δρmax = 0.33 e Å−3 |
1264 reflections | Δρmin = −0.18 e Å−3 |
114 parameters | |
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 | x | y | z | Uiso*/Ueq | |
O1 | 0.75403 (11) | 0.60977 (13) | 0.21444 (15) | 0.0261 (3) | |
O2 | 0.59845 (11) | 0.80545 (12) | 0.19477 (15) | 0.0243 (3) | |
C1 | 0.65810 (15) | 1.09741 (19) | 0.2253 (2) | 0.0220 (3) | |
C2 | 0.77115 (18) | 1.1846 (2) | 0.3804 (2) | 0.0265 (4) | |
C3 | 0.84934 (15) | 0.87395 (18) | 0.31893 (19) | 0.0195 (3) | |
C4 | 0.90300 (17) | 0.9773 (2) | 0.1871 (2) | 0.0235 (3) | |
C5 | 0.80878 (15) | 1.04741 (18) | 0.28113 (19) | 0.0187 (3) | |
C6 | 0.56940 (16) | 0.9651 (2) | 0.2670 (2) | 0.0245 (3) | |
C7 | 0.73306 (15) | 0.75293 (17) | 0.24005 (18) | 0.0191 (3) | |
H1A | 0.616 (2) | 1.159 (3) | 0.116 (3) | 0.037 (5)* | |
H2A | 0.788 (2) | 1.297 (2) | 0.350 (3) | 0.030 (5)* | |
H2B | 0.770 (2) | 1.158 (2) | 0.506 (3) | 0.030 (5)* | |
H3A | 0.931 (2) | 0.835 (3) | 0.434 (3) | 0.031 (5)* | |
H4A | 0.995 (3) | 0.999 (3) | 0.221 (3) | 0.036 (6)* | |
H4B | 0.868 (2) | 0.956 (2) | 0.064 (3) | 0.030 (5)* | |
H6A | 0.4684 (19) | 0.977 (2) | 0.205 (2) | 0.018 (4)* | |
H6B | 0.5890 (17) | 0.948 (2) | 0.391 (2) | 0.013 (4)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
O1 | 0.0237 (6) | 0.0183 (5) | 0.0353 (6) | 0.0004 (4) | 0.0081 (5) | −0.0027 (4) |
O2 | 0.0163 (5) | 0.0204 (6) | 0.0350 (6) | −0.0003 (4) | 0.0066 (4) | −0.0020 (4) |
C1 | 0.0194 (7) | 0.0214 (7) | 0.0243 (7) | 0.0025 (5) | 0.0057 (6) | −0.0001 (5) |
C2 | 0.0269 (8) | 0.0226 (8) | 0.0296 (8) | 0.0003 (6) | 0.0085 (6) | −0.0063 (6) |
C3 | 0.0166 (6) | 0.0192 (7) | 0.0213 (7) | 0.0002 (5) | 0.0040 (5) | −0.0010 (5) |
C4 | 0.0196 (8) | 0.0232 (7) | 0.0298 (8) | −0.0032 (5) | 0.0107 (6) | −0.0019 (6) |
C5 | 0.0164 (7) | 0.0178 (7) | 0.0210 (6) | −0.0017 (5) | 0.0048 (5) | −0.0014 (5) |
C6 | 0.0183 (7) | 0.0219 (8) | 0.0349 (8) | 0.0028 (5) | 0.0105 (6) | −0.0017 (6) |
C7 | 0.0162 (7) | 0.0203 (7) | 0.0203 (6) | 0.0005 (5) | 0.0051 (5) | 0.0008 (5) |
Geometric parameters (Å, º) top
O1—C7 | 1.2177 (18) | C3—C5 | 1.479 (2) |
O2—C7 | 1.3425 (17) | C3—C7 | 1.4981 (19) |
O2—C6 | 1.4874 (18) | C3—C4 | 1.553 (2) |
C1—C5 | 1.480 (2) | C3—H3A | 1.05 (2) |
C1—C6 | 1.497 (2) | C4—C5 | 1.479 (2) |
C1—C2 | 1.540 (2) | C4—H4A | 0.89 (2) |
C1—H1A | 0.97 (2) | C4—H4B | 0.93 (2) |
C2—C5 | 1.479 (2) | C6—H6A | 0.971 (18) |
C2—H2A | 0.98 (2) | C6—H6B | 0.936 (17) |
C2—H2B | 1.01 (2) | | |
| | | |
C7—O2—C6 | 118.66 (11) | C5—C4—H4A | 122.2 (14) |
C5—C1—C6 | 110.40 (12) | C3—C4—H4A | 116.8 (14) |
C5—C1—C2 | 58.61 (10) | C5—C4—H4B | 119.8 (12) |
C6—C1—C2 | 119.84 (14) | C3—C4—H4B | 119.0 (12) |
C5—C1—H1A | 121.3 (12) | H4A—C4—H4B | 111.2 (18) |
C6—C1—H1A | 116.8 (13) | C4—C5—C2 | 149.48 (14) |
C2—C1—H1A | 117.1 (13) | C4—C5—C3 | 63.34 (10) |
C5—C2—C1 | 58.65 (10) | C2—C5—C3 | 136.24 (13) |
C5—C2—H2A | 119.7 (12) | C4—C5—C1 | 134.80 (13) |
C1—C2—H2A | 112.5 (12) | C2—C5—C1 | 62.74 (10) |
C5—C2—H2B | 115.6 (11) | C3—C5—C1 | 120.69 (12) |
C1—C2—H2B | 115.6 (12) | O2—C6—C1 | 110.68 (12) |
H2A—C2—H2B | 119.6 (16) | O2—C6—H6A | 101.2 (11) |
C5—C3—C7 | 115.23 (12) | C1—C6—H6A | 114.1 (11) |
C5—C3—C4 | 58.31 (9) | O2—C6—H6B | 105.1 (10) |
C7—C3—C4 | 118.12 (12) | C1—C6—H6B | 113.0 (10) |
C5—C3—H3A | 123.3 (11) | H6A—C6—H6B | 111.8 (14) |
C7—C3—H3A | 115.9 (11) | O1—C7—O2 | 118.27 (13) |
C4—C3—H3A | 113.4 (11) | O1—C7—C3 | 123.58 (13) |
C5—C4—C3 | 58.35 (9) | O2—C7—C3 | 118.15 (12) |
| | | |
C6—C1—C2—C5 | 96.93 (15) | C6—C1—C5—C2 | −113.27 (15) |
C7—C3—C4—C5 | 103.78 (14) | C6—C1—C5—C3 | 16.45 (19) |
C3—C4—C5—C2 | 137.7 (3) | C2—C1—C5—C3 | 129.72 (16) |
C3—C4—C5—C1 | −107.84 (19) | C7—O2—C6—C1 | 53.47 (18) |
C1—C2—C5—C4 | 133.4 (3) | C5—C1—C6—O2 | −50.68 (17) |
C1—C2—C5—C3 | −106.99 (19) | C2—C1—C6—O2 | −115.38 (15) |
C7—C3—C5—C4 | −108.74 (14) | C6—O2—C7—O1 | 164.39 (13) |
C7—C3—C5—C2 | 100.9 (2) | C6—O2—C7—C3 | −15.77 (19) |
C4—C3—C5—C2 | −150.4 (2) | C5—C3—C7—O1 | 159.22 (14) |
C7—C3—C5—C1 | 19.50 (19) | C4—C3—C7—O1 | 93.22 (17) |
C4—C3—C5—C1 | 128.24 (16) | C5—C3—C7—O2 | −20.60 (18) |
C6—C1—C5—C4 | 98.1 (2) | C4—C3—C7—O2 | −86.61 (16) |
C2—C1—C5—C4 | −148.7 (2) | | |
Experimental details
| (a) | (b) |
Crystal data |
Chemical formula | C7H8O2 | C7H8O2 |
Mr | 124.13 | 124.13 |
Crystal system, space group | Orthorhombic, P212121 | Monoclinic, P21/c |
Temperature (K) | 110 | 110 |
a, b, c (Å) | 9.9644 (8), 8.1854 (7), 7.4422 (6) | 9.9533 (8), 8.1831 (7), 7.8129 (6) |
α, β, γ (°) | 90, 90, 90 | 90, 108.61 (2), 90 |
V (Å3) | 607.01 (9) | 603.06 (8) |
Z | 4 | 4 |
Radiation type | Mo Kα | Mo Kα |
µ (mm−1) | 0.10 | 0.10 |
Crystal size (mm) | 0.48 × 0.34 × 0.16 | 0.48 × 0.34 × 0.16 |
|
Data collection |
Diffractometer | Bruker SMART CCD 1K diffractometer | Bruker SMART CCD 1K diffractometer |
Absorption correction | – | – |
No. of measured, independent and observed [I > 2σ(I)] reflections | 4859, 1266, 1166 | 4733, 1264, 1061 |
Rint | 0.049 | 0.043 |
(sin θ/λ)max (Å−1) | 0.709 | 0.707 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.037, 0.089, 1.17 | 0.047, 0.126, 1.60 |
No. of reflections | 1266 | 1264 |
No. of parameters | 114 | 114 |
H-atom treatment | All H-atom parameters refined | All H-atom parameters refined |
Δρmax, Δρmin (e Å−3) | 0.16, −0.15 | 0.33, −0.18 |
Absolute structure | Flack H D (1983), Acta Cryst. A39, 876-881 | ? |
Absolute structure parameter | −0.2 (12) | ? |
Selected geometric parameters (Å, º) for (a) topO1—C7 | 1.2082 (18) | C2—C5 | 1.484 (2) |
O2—C7 | 1.3510 (17) | C3—C5 | 1.477 (2) |
O2—C6 | 1.4816 (18) | C3—C7 | 1.493 (2) |
C1—C5 | 1.4861 (19) | C3—C4 | 1.555 (2) |
C1—C6 | 1.499 (2) | C4—C5 | 1.469 (2) |
C1—C2 | 1.543 (2) | | |
| | | |
C7—O2—C6 | 119.22 (11) | C4—C5—C2 | 149.61 (14) |
C5—C1—C6 | 110.55 (11) | C3—C5—C2 | 137.43 (15) |
C5—C1—C2 | 58.66 (9) | C4—C5—C1 | 133.27 (14) |
C6—C1—C2 | 119.70 (13) | C3—C5—C1 | 120.25 (12) |
C5—C2—C1 | 58.76 (9) | C2—C5—C1 | 62.58 (10) |
C5—C3—C7 | 116.34 (12) | O2—C6—C1 | 110.85 (11) |
C5—C3—C4 | 57.87 (10) | O1—C7—O2 | 118.18 (12) |
C7—C3—C4 | 119.31 (13) | O1—C7—C3 | 124.12 (13) |
C5—C4—C3 | 58.43 (10) | O2—C7—C3 | 117.70 (12) |
C4—C5—C3 | 63.70 (10) | | |
Selected geometric parameters (Å, º) for (b) topO1—C7 | 1.2177 (18) | C2—C5 | 1.479 (2) |
O2—C7 | 1.3425 (17) | C3—C5 | 1.479 (2) |
O2—C6 | 1.4874 (18) | C3—C7 | 1.4981 (19) |
C1—C5 | 1.480 (2) | C3—C4 | 1.553 (2) |
C1—C6 | 1.497 (2) | C4—C5 | 1.479 (2) |
C1—C2 | 1.540 (2) | | |
| | | |
C7—O2—C6 | 118.66 (11) | C4—C5—C3 | 63.34 (10) |
C5—C1—C6 | 110.40 (12) | C2—C5—C3 | 136.24 (13) |
C5—C1—C2 | 58.61 (10) | C4—C5—C1 | 134.80 (13) |
C6—C1—C2 | 119.84 (14) | C2—C5—C1 | 62.74 (10) |
C5—C2—C1 | 58.65 (10) | C3—C5—C1 | 120.69 (12) |
C5—C3—C7 | 115.23 (12) | O2—C6—C1 | 110.68 (12) |
C5—C3—C4 | 58.31 (9) | O1—C7—O2 | 118.27 (13) |
C7—C3—C4 | 118.12 (12) | O1—C7—C3 | 123.58 (13) |
C5—C4—C3 | 58.35 (9) | O2—C7—C3 | 118.15 (12) |
C4—C5—C2 | 149.48 (14) | | |
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