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Information card for entry 2019964
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Coordinates | 2019964.cif |
---|---|
Structure factors | 2019964.hkl |
Original IUCr paper | HTML |
Common name | 2,4-Dibenzoyl-3,5-bis(2-methoxyphenyl)-1-phenylcyclohexanol |
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Chemical name | (4-Hydroxy-2,6-bis(2-methoxyphenyl)-4-phenylcyclohexane-1,3-diyl)bis(phenylmethanone) |
Formula | C40 H36 O5 |
Calculated formula | C40 H36 O5 |
SMILES | O[C@]1([C@H]([C@@H]([C@H]([C@@H](C1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1.O[C@@]1([C@@H]([C@H]([C@@H]([C@H](C1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1OC)C(=O)c1ccccc1)c1ccccc1 |
Title of publication | A structural study of (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol |
Authors of publication | Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.; Ananyev, Ivan V.; Minyaeva, Tatyana V.; Mikhaylyev, Timofey A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 6 |
a | 13.653 ± 0.0003 Å |
b | 12.0003 ± 0.0002 Å |
c | 19.1982 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3145.43 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0362 |
Residual factor for significantly intense reflections | 0.0338 |
Weighted residual factors for significantly intense reflections | 0.087 |
Weighted residual factors for all reflections included in the refinement | 0.0886 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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