Information card for entry 1504980

Structure parameters

• Formula: C22 H30 O4
• Calculated formula: C22 H30 O4
• SMILES: C1CC2([C@]3(CC[C@@]4(Cc5ccc(cc5CC[C@H]4[C@H]13)OC)O)C)OCCO2
• Title of publication: A short, scalable synthesis of the carbocyclic core of the anti-angiogenic cortistatins from (+)-estrone by B-ring expansion.
• Authors of publication: Kürti, László; Czakó, Barbara; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 5247 - 5250
• a: 6.1561 ± 0.0001 Å
• b: 10.6114 ± 0.0001 Å
• c: 14.3465 ± 0.0002 Å
• α: 90°
• β: 90.572 ± 0.001°
• γ: 90°
• Cell volume: 937.14 ± 0.02 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No