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Information card for entry 4507482
Preview
Coordinates | 4507482.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H30 O3 |
---|---|
Calculated formula | C23 H30 O3 |
SMILES | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2([C@@](O)(CC[C@@H]12)C#C)C.O=C(C)C |
Title of publication | Applications of Low Temperature Gradient Sublimation in Vacuo: Rapid Production of High Quality Crystals. The First Solvent-Free Crystals of Ethinyl Estradiol |
Authors of publication | Karpinska, Jolanta; Erxleben, Andrea; McArdle, Patrick |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 3 |
Pages of publication | 1122 |
a | 6.8006 ± 0.0004 Å |
b | 22.1731 ± 0.0009 Å |
c | 7.3916 ± 0.0005 Å |
α | 90° |
β | 117.031 ± 0.007° |
γ | 90° |
Cell volume | 992.83 ± 0.12 Å3 |
Cell temperature | 149.9 K |
Ambient diffraction temperature | 149.9 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0348 |
Residual factor for significantly intense reflections | 0.0315 |
Weighted residual factors for significantly intense reflections | 0.0735 |
Weighted residual factors for all reflections included in the refinement | 0.0756 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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