Information card for entry 7203305

Structure parameters

• Formula: C21 H27 N O3
• Calculated formula: C21 H27 N O3
• SMILES: c1(ccc(cc1)C(=O)[O-])C(=O)C(CC)CC.c1(ccccc1)[C@@H](C)[NH3+]
• 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: 6.121 ± 0.002 Å
• b: 7.073 ± 0.003 Å
• c: 45.3 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1961.2 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1562
• Residual factor for significantly intense reflections: 0.1381
• Weighted residual factors for significantly intense reflections: 0.3567
• Weighted residual factors for all reflections included in the refinement: 0.3664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No