Information card for entry 7231968

Structure parameters

• Chemical name: Beta Estradiol Acetontrile Solvate
• Formula: C20 H27 N O2
• Calculated formula: C20 H27 N O2
• Title of publication: The solid state forms of the sex hormone 17-β-estradiol
• Authors of publication: Stevenson, Erin L.; Lancaster, Robert W.; Buanz, Asma B. M.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2154
• a: 6.98287 ± 0.00007 Å
• b: 13.56289 ± 0.00014 Å
• c: 18.1895 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.69 ± 0.03 ų
• Cell temperature: 160 ± 0.1 K
• Ambient diffraction temperature: 160 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No