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Information card for entry 4116765
Preview
Coordinates | 4116765.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-Methyl-3β,5α-3,3',4',5'-tetrahydrobenzo[2,3]cholest-2-en-1-one |
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Formula | C32 H52 O |
Calculated formula | C32 H52 O |
SMILES | O=C1C2=CCCC[C@]2(C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C)C |
Title of publication | Chiroptical Properties of the Cisoid Enone Chromophore |
Authors of publication | Jadwiga Frelek; Wojciech J. Szczepek; Hans Peter Weiss; Guido J. Reiss; Walter Frank; Joachim Brechtel; Bernd Schultheis; Hans-Georg Kuball |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1998 |
Journal volume | 120 |
Pages of publication | 7010 - 7019 |
a | 20.503 ± 0.004 Å |
b | 21.729 ± 0.004 Å |
c | 6.389 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2846.4 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for all reflections | 0.1024 |
Residual factor for significantly intense reflections | 0.063 |
Weighted residual factors for all reflections | 0.0877 |
Weighted residual factors for significantly intense reflections | 0.082 |
Goodness-of-fit parameter for all reflections | 1.334 |
Goodness-of-fit parameter for significantly intense reflections | 1.626 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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