Information card for entry 1544174

Structure parameters

• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• SMILES: O[C@H]1CC[C@H]2CC(=CC[C@]12C)Cc1ccc(O)cc1
• 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: 6.4809 ± 0.0007 Å
• b: 9.8124 ± 0.0013 Å
• c: 21.726 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1381.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No