Information card for entry 7151514

Structure parameters

• Chemical name: tert-butyl(1RS,2SR,3RS)-3-methyl-2-(N,N-dibenzylamino)- cyclopentane-1-carboxylate
• Formula: C25 H33 N O2
• Calculated formula: C25 H33 N O2
• SMILES: O(C(=O)[C@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)[C@H](C)CC1)C(C)(C)C.O(C(=O)[C@@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)[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: 11.289 ± 0.001 Å
• b: 11.4013 ± 0.0008 Å
• c: 19.344 ± 0.004 Å
• α: 96.03 ± 0.01°
• β: 95.87 ± 0.01°
• γ: 112.82 ± 0.007°
• Cell volume: 2254.2 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0356
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No