Information card for entry 2007163

Structure parameters

• Formula: C19 H21 N O
• Calculated formula: C19 H21 N O
• SMILES: O=C(CC12CC3CC(CC(C1)C3)C2)c1ccc(cc1)C#N
• Title of publication: Structure and Photochemistry of Four Adamantylacetophenones
• Authors of publication: Fu, Tai Y.; Scheffer, John R.; Trotter, James; Yang, Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 491 - 496
• a: 11.617 ± 0.002 Å
• b: 6.643 ± 0.006 Å
• c: 20.868 ± 0.002 Å
• α: 90°
• β: 103.27 ± 0.01°
• γ: 90°
• Cell volume: 1567.4 ± 1.5 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.673
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No