Information card for entry 2013218

Structure parameters

• Common name: estradiol
• Chemical name: estra-1,3,5(10)-triene-3,17β-diol-methanol-water (3/2/1)
• Formula: C18.67 H27.33 O3
• Calculated formula: C18.6667 H27.3333 O3
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C.O.OC
• Title of publication: A new estra-1,3,5(10)-triene-3,17β-diol solvate: estradiol‒methanol‒water (3/2/1)
• Authors of publication: Parrish, Damon A.; Pinkerton, A. Alan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o80 - o82
• a: 11.7152 ± 0.0004 Å
• b: 19.627 ± 0.0006 Å
• c: 12.131 ± 0.0004 Å
• α: 90°
• β: 117.978 ± 0.001°
• γ: 90°
• Cell volume: 2463.34 ± 0.14 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes