Information card for entry 2222121

Structure parameters

• Chemical name: 3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one
• Formula: C28 H32 O2
• Calculated formula: C28 H32 O2
• SMILES: O1C(C23CC4CC(CC(C2)C4)C3)(Cc2cc(ccc2C1=O)C)Cc1cc(ccc1)C
• Title of publication: 3-(1-Adamantyl)-6-methyl-3-(3-methylbenzyl)isochroman-1-one
• Authors of publication: Babjaková, Eva; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1190
• a: 25.691 ± 0.005 Å
• b: 6.8474 ± 0.0014 Å
• c: 24.465 ± 0.005 Å
• α: 90°
• β: 95.62 ± 0.03°
• γ: 90°
• Cell volume: 4283.1 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes