Information card for entry 7151515

Structure parameters

• Chemical name: tert-butyl(1R,2S,3R,aS)-3-methyl-2-(N-benzylamino)- cyclopentane-1-carboxylate
• Formula: C26 H35 N O2
• Calculated formula: C26 H35 N O2
• SMILES: O(C(=O)[C@H]1[C@@H](N(Cc2ccccc2)[C@H](c2ccccc2)C)[C@H](C)CC1)C(C)(C)C
• Title of publication: Asymmetric synthesis of (1R,2S,3R)-3-methylcispentacin and (1S,2S,3R)-3-methyltranspentacin by kinetic resolution of tert-butyl (±)-3-methylcyclopentene-1-carboxylate
• Authors of publication: Bunnage, Mark E.; Chippindale, Ann M.; Davies, Stephen G.; Parkin, Richard M.; Smith, Andrew D.; Withey, Jonathan M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 21
• Pages of publication: 3698 - 3707
• a: 9.9698 ± 0.0008 Å
• b: 10.8697 ± 0.0009 Å
• c: 21.974 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2381.3 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 2 21
• Hall space group symbol: P 2ac 2ac
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No