Information card for entry 1544172

Structure parameters

• Formula: C19 H26 O2
• Calculated formula: C19 H26 O2
• SMILES: O[C@H]1CC[C@H]2C[C@H]3Cc4ccc(OC)cc4C[C@@H]3C[C@]12C
• 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: 28.082 ± 0.004 Å
• b: 9.2623 ± 0.0011 Å
• c: 12.2258 ± 0.0016 Å
• α: 90°
• β: 99.923 ± 0.007°
• γ: 90°
• Cell volume: 3132.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No