Information card for entry 7207593

Structure parameters

• Common name: (7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-4(5)en-3- one
• Chemical name: (7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-4(5)en-3-one
• Formula: C21 H28 O2
• Calculated formula: C21 H28 O2
• Title of publication: Crystal structure of isotibolone: a major degradation product of tibolone
• Authors of publication: Gomez, Ariel; Antonio, Selma Gutierrez; Barros de Araujo, Gabriel Lima; Ferreira, Fabio Furlan; Paiva-Santos, Carlos Oliveira
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2826
• a: 6.80704 ± 0.00007 Å
• b: 20.73858 ± 0.00018 Å
• c: 6.449 ± 0.00006 Å
• α: 90°
• β: 76.4302 ± 0.0005°
• γ: 90°
• Cell volume: 884.981 ± 0.015 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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
• RFsqd: 0.00847
• Residual factor R(I) for significantly intense reflections: 0.01984
• Goodness-of-fit parameter for all reflections: 1.845
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No