Information card for entry 2311456

Structure parameters

• Chemical name: 3',8-Dibenzylidene-4a,5,6,7,8,8a-hexahydro-2'<i>H</i>-spiro[chromene-2,1'-cyclohexan]-2'-one
• Formula: C28 H28 O2
• Calculated formula: C28 H28 O2
• SMILES: O1C2(C(=O)C(=C\c3ccccc3)\CCC2)CCC2=C1/C(=C/c1ccccc1)CCC2
• Title of publication: Crystal structure and features of 3',8-di-benzyl-idene-4a,5,6,7,8,8a-hexa-hydro-2'<i>H</i>-spiro-[chromene-2,1'-cyclo-hexa-n]-2'-one.
• Authors of publication: Anis'kov, Alexander; Grinev, Vyacheslav; Klochkova, Irina
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1622 - 1625
• a: 8.5797 ± 0.0007 Å
• b: 14.745 ± 0.0013 Å
• c: 16.772 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2121.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No