Information card for entry 2007546

Structure parameters

• Formula: C20 H24 O3
• Calculated formula: C20 H24 O3
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@@]12[C@H]3CC[C@@H]1COC2=O)OC
• Title of publication: 17β-Hydroxymethyl-3-methoxy-19,21-dinorestra-1,3,5(10)-trieno-18,20-lactone
• Authors of publication: Kuhl, Alexander; Kornath, Andreas; Preut, Hans; Kreiser, Wolfgang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1115 - 1117
• a: 6.524 ± 0.001 Å
• b: 7.412 ± 0.001 Å
• c: 16.875 ± 0.003 Å
• α: 90°
• β: 93.72 ± 0.03°
• γ: 90°
• Cell volume: 814.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.099
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 0.856
• Goodness-of-fit parameter for significantly intense reflections: 0.923
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No