Information card for entry 1504606

Structure parameters

• Common name: JI-1236-1
• Formula: C23 H28 N2 O6
• Calculated formula: C23 H28 N2 O6
• SMILES: [C@]1(C[C@H](C(=O)N1)OCc1ccccc1)(CO)C(=O)Nc1ccccc1CC(OC)OC.[C@@]1(C[C@@H](C(=O)N1)OCc1ccccc1)(CO)C(=O)Nc1ccccc1CC(OC)OC
• Title of publication: Total synthesis of (+/-)-dysibetaine.
• Authors of publication: Isaacson, Jerry; Loo, Mandy; Kobayashi, Yoshihisa
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1461 - 1463
• a: 7.3653 ± 0.0004 Å
• b: 11.5496 ± 0.0007 Å
• c: 13.7255 ± 0.0009 Å
• α: 95.528 ± 0.004°
• β: 90.616 ± 0.004°
• γ: 107.472 ± 0.004°
• Cell volume: 1107.56 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No