Information card for entry 2236587

Structure parameters

• Chemical name: 3-Methyl-1,2,3,4,5,6,1',2',3',4'-decahydrospiro[benz[<i>f</i>]isoquinoline- 1,2'-naphthalen]-1'-one
• Formula: C23 H23 N O
• Calculated formula: C23 H23 N O
• SMILES: C12(CN(CC3=C1c1c(CC3)cccc1)C)C(=O)c1c(CC2)cccc1
• Title of publication: 3-Methyl-1,2,3,4,5,6,1',2',3',4'-decahydrospiro[benz[<i>f</i>]isoquinoline-1,2'-naphthalen]-1'-one
• Authors of publication: Siaka, Sohro; Soldatenkov, Anatoly T.; Malkova, Anastasia V.; Sorokina, Elena A.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3230
• a: 27.645 ± 0.006 Å
• b: 8.1613 ± 0.0015 Å
• c: 16.741 ± 0.003 Å
• α: 90°
• β: 116.037 ± 0.005°
• γ: 90°
• Cell volume: 3393.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes