Information card for entry 7150215

Structure parameters

• Formula: C28 H31 N O2
• Calculated formula: C28 H31 N O2
• SMILES: O=C(OC)[C@H]1[C@H](c2ccccc2)CC[C@H]1N([C@@H](c1ccccc1)C)Cc1ccccc1.O=C(OC)[C@@H]1[C@@H](c2ccccc2)CC[C@@H]1N([C@H](c1ccccc1)C)Cc1ccccc1
• Title of publication: Kinetic resolution and parallel kinetic resolution of methyl (+/-)-5-alkyl-cyclopentene-1-carboxylates for the asymmetric synthesis of 5-alkyl-cispentacin derivatives.
• Authors of publication: Davies, Stephen G.; Garner, A. Christopher; Long, Marcus J. C.; Morrison, Rachel M.; Roberts, Paul M.; Savory, Edward D.; Smith, Andrew D.; Sweet, Miles J.; Withey, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 15
• Pages of publication: 2762 - 2775
• a: 10.0421 ± 0.0002 Å
• b: 9.1315 ± 0.0002 Å
• c: 25.1731 ± 0.0008 Å
• α: 90°
• β: 95.1151 ± 0.0009°
• γ: 90°
• Cell volume: 2299.17 ± 0.1 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No