Information card for entry 4068321

Structure parameters

• Formula: C29 H31 O5 Re
• Calculated formula: C29 H31 O5 Re
• SMILES: [Re]1234([c]5([cH]4[cH]3[cH]2[cH]15)C#C[C@@]1(O)[C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Structure Activity Relationship of Organometallic Steroidal Androgen Derivatives
• Authors of publication: Top, Siden; Thibaudeau, Céline; Vessières, Anne; Brulé, Emilie; Le Bideau, Franck; Joerger, Jean-Michel; Plamont, Marie-Aude; Samreth, Soth; Edgar, Alan; Marrot, Jérôme; Herson, Patrick; Jaouen, Gérard
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1414
• a: 9.4184 ± 0.0002 Å
• b: 9.1764 ± 0.0002 Å
• c: 30.1753 ± 0.0004 Å
• α: 90°
• β: 92.537 ± 0.001°
• γ: 90°
• Cell volume: 2605.4 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No