Information card for entry 2201784

Structure parameters

• Formula: C23 H29 N O2
• Calculated formula: C23 H29 N O2
• SMILES: O/N=C/1C[C@@H](C[C@H]2C3=C(c4c(CC3)cc(OC)cc4)CC[C@@]12C)C(=C)C
• Title of publication: (1<i>E</i>,3<i>S</i>,4a<i>R</i>,12a<i>R</i>)-3-Isopropenyl-8-methoxy-3,4,4a,5,6,11,12,12a-octahydro-1(2<i>H</i>)-chrysenone oxime
• Authors of publication: Kooijman, Huub; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o121 - o123
• a: 8.137 ± 0.002 Å
• b: 7.519 ± 0.002 Å
• c: 31.439 ± 0.008 Å
• α: 90°
• β: 95.535 ± 0.008°
• γ: 90°
• Cell volume: 1914.5 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0916
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes