Information card for entry 2216517

Structure parameters

• Chemical name: 1-(1,5-Dimethylhexyl)-3a,5b,12a,14a-tetramethyl- 2,3,3a,4,5,5a,5b,11,12,13,14,14a-dodecahydro- 1H,12aH-cyclopentano[1,2]phenantreno[7,8-<i>b</i>]indole
• Formula: C35 H51 N
• Calculated formula: C35 H51 N
• SMILES: [C@@]12([C@@]([C@@H]([C@@H](CCCC(C)C)C)CC1)(CCC1=C2CC[C@@H]2[C@@]1(CCC1=Nc3ccccc3[C@@]21C)C)C)C
• Title of publication: 1-(1,5-Dimethylhexyl)-3a,5b,12a,14a-tetramethyl-2,3,3a,4,5,5a,5b,11,12,13,14,14a-dodecahydro-1<i>H</i>,12a<i>H</i>-cyclopenta[1,2]phenanthro[7,8-<i>b</i>]indole
• Authors of publication: López-Rodríguez, Matías; Mazoir, Noureddine; Daoubi, Mourad; Reina, Matías; Benharref, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4911 - o4911
• a: 6.563 ± 0.002 Å
• b: 18.668 ± 0.004 Å
• c: 23.93 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2931.9 ± 1.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes