Information card for entry 7203490

Structure parameters

• Formula: C23 H31 N O3
• Calculated formula: C23 H31 N O3
• SMILES: [C@@H]12C=C[C@@H](CC1)C2C(=O)c1ccc(cc1)C(=O)[O-].[C@H](C1CCCCC1)(C)[NH3+]
• Title of publication: Monitoring reaction centers and molecules during an enantioselective photoreaction in a crystal
• Authors of publication: Ilona Turowska-Tyrk; Julia Bąkowicz; John R. Scheffer; Wujiong Xia
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 616
• a: 6.0884 ± 0.0016 Å
• b: 17.675 ± 0.004 Å
• c: 19.404 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2088.1 ± 0.8 ų
• Cell temperature: 293 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No