Information card for entry 7203306

Structure parameters

• Formula: C15 H19 N O
• Calculated formula: C15 H19 N O
• SMILES: O=C(C(CC)(CC)CC)c1ccc(C#N)cc1
• Title of publication: Engineering acyclic alkyl aryl ketones for enantioselective Norrish/Yang type II photochemistry in the crystalline state
• Authors of publication: Xia, Wujiong; Yang, Chao; Scheffer, John R.; Patrick, Brian O.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 388
• a: 9.4944 ± 0.0002 Å
• b: 10.6542 ± 0.0003 Å
• c: 12.8614 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1301 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No