Information card for entry 7153367

Structure parameters

• Chemical name: 1,4-bis(19-nor-17a-ethynyltestosterone-17b-acetate)phenylene
• Formula: C52 H60 Cl6 O6
• Calculated formula: C52 H60 Cl6 O6
• SMILES: C(#Cc1ccc(cc1)C#C[C@@]1(OC(=O)C)[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=CC(=O)CC2)CC3)CC1)C)[C@@]1(OC(=O)C)[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=CC(=O)CC2)CC3)CC1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and solid state characterization of molecular rotors with steroidal stators: ethisterone and norethisterone.
• Authors of publication: Rodríguez-Molina, Braulio; Pozos, Arturo; Cruz, Ricardo; Romero, Margarita; Flores, Blas; Farfán, Noberto; Santillan, Rosa; Garcia-Garibay, Miguel A
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2993 - 3000
• a: 19.2269 ± 0.0006 Å
• b: 10.7806 ± 0.0004 Å
• c: 12.217 ± 0.0004 Å
• α: 90°
• β: 94.896 ± 0.003°
• γ: 90°
• Cell volume: 2523.07 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No