Information card for entry 7153735

Structure parameters

• Formula: C9 H18 Cl N O2
• Calculated formula: C9 H18 Cl N O2
• SMILES: [Cl-].O=C(OC)[C@H]1[C@H](CC[C@@H]1[NH3+])CC
• Title of publication: Diastereoselective Ireland-Claisen rearrangements of substituted allyl β-amino esters: applications in the asymmetric synthesis of C(5)-substituted transpentacins.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Lee, James A.; Roberts, Paul M.; Souleymanou, Myriam Y.; Thomson, James E.; Zammit, Charlotte M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 2702 - 2728
• a: 5.421 ± 0.0001 Å
• b: 8.9375 ± 0.0003 Å
• c: 11.4409 ± 0.0003 Å
• α: 90°
• β: 101.827 ± 0.0012°
• γ: 90°
• Cell volume: 542.55 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No