Information card for entry 7216098

Structure parameters

• Formula: C23 H27 N O3
• Calculated formula: C23 H27 N O3
• SMILES: c1(ccc(cc1)C(=O)[O-])C(=O)C1(C)[C@H]2C[C@@H]1CC2.c1(ccccc1)[C@H](C)[NH3+]
• Title of publication: Making use of crystallization-induced asymmetric transformations in solid state organic photochemistry: application to the enantioselective Yang photocyclization of endo-bicyclo[2.1.1]hexyl aryl ketones
• Authors of publication: Xia, Wujiong; Scheffer, John R.; Patrick, Brian O.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 119
• Pages of publication: 728
• a: 6.1272 ± 0.0008 Å
• b: 7.262 ± 0.001 Å
• c: 45.252 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2013.5 ± 0.5 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: 0.0601
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No