Information card for entry 2217949

Structure parameters

• Chemical name: 1-(5a,5b,8,8,11a,13b-Hexamethyleicosahydro-1H-cyclopenta[a]chrysen-3-yl)-1-ethanone
• Formula: C29 H48 O
• Calculated formula: C29 H48 O
• SMILES: C1CCC([C@@H]2CC[C@@]3([C@@H]([C@@]12C)CC[C@H]1[C@]3(CC[C@@H]2[C@@]1(CC[C@@H]2C(=O)C)C)C)C)(C)C
• Title of publication: 1-(5a,5b,8,8,11a,13b-Hexamethyleicosahydro-1<i>H</i>-cyclopenta[<i>a</i>]chrysen-3-yl)-1-ethanone
• Authors of publication: Hussain, Altaf; Siddiqui, Hamid Latif; Rashid, Rehana; Khan, Khalid Mehmood; Parvez, Masood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o723
• a: 6.581 ± 0.003 Å
• b: 7.26 ± 0.004 Å
• c: 27.908 ± 0.014 Å
• α: 84.98 ± 0.02°
• β: 86.48 ± 0.03°
• γ: 64.01 ± 0.03°
• Cell volume: 1193.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes