Information card for entry 2236563

Structure parameters

• Chemical name: (±)-(4b<i>S</i>,8a<i>R</i>,10a<i>S</i>)-10a-Ethynyl-4b,8,8-trimethyl-3,7- dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
• Formula: C21 H18 N2 O2
• Calculated formula: C21 H18 N2 O2
• SMILES: O=C1C(=C[C@]2(C(=C1)[C@]1(C=C(C(=O)C([C@@H]1CC2)(C)C)C#N)C)C#C)C#N.O=C1C(=C[C@@]2(C(=C1)[C@@]1(C=C(C(=O)C([C@H]1CC2)(C)C)C#N)C)C#C)C#N
• Title of publication: (±)-(4b<i>S</i>,8a<i>R</i>,10a<i>S</i>)-10a-Ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile
• Authors of publication: Zheng, Suqing; Resch, Daniel; Honda, Tadashi; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3095 - o3096
• a: 7.3012 ± 0.0002 Å
• b: 12.9843 ± 0.0003 Å
• c: 18.4254 ± 0.0004 Å
• α: 95.051 ± 0.002°
• β: 96.284 ± 0.002°
• γ: 92.338 ± 0.002°
• Cell volume: 1727.26 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes