Information card for entry 1544171

Structure parameters

• Formula: C18.5 H25 Cl O2
• Calculated formula: C18 H24 O2
• SMILES: O[C@H]1CC[C@H]2C[C@H]3Cc4cc(O)ccc4C[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: 7.659 ± 0.0004 Å
• b: 20.714 ± 0.001 Å
• c: 10.7415 ± 0.0006 Å
• α: 90°
• β: 92.162 ± 0.003°
• γ: 90°
• Cell volume: 1702.91 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No