Information card for entry 1544173

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: O[C@H]1CC[C@H]2C[C@@]3(CC[C@]12C)CCCc1ccc(OC)cc31
• Title of publication: Structure-activity studies of non-steroid analogues structurally-related to neuroprotective estrogens.
• Authors of publication: Qian, Mingxing; Engler-Chiurazzi, Elizabeth B; Lewis, Sara E.; Rath, Nigam P.; Simpkins, James W.; Covey, Douglas F.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 41
• Pages of publication: 9790 - 9805
• a: 5.917 ± 0.0003 Å
• b: 11.503 ± 0.0006 Å
• c: 12.0635 ± 0.0006 Å
• α: 90°
• β: 98.153 ± 0.002°
• γ: 90°
• Cell volume: 812.78 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No