Information card for entry 7154888

Structure parameters

• Formula: C26 H33 N O5
• Calculated formula: C26 H33 N O5
• SMILES: O1C(=O)N([C@@]([C@H]1[C@H](COCCc1ccccc1)CO)(C1CCC1)CO)Cc1ccccc1.O1C(=O)N([C@]([C@@H]1[C@@H](COCCc1ccccc1)CO)(C1CCC1)CO)Cc1ccccc1
• Title of publication: Stereoselective synthesis of oxazolidinonyl-fused piperidines of interest as selective muscarinic (M1) receptor agonists: a novel M1 allosteric modulator.
• Authors of publication: Broadley, Kenneth J.; Buffat, Maxime G. P.; Burnell, Erica; Davies, Robin H.; Moreau, Xavier; Snee, Stephen; Thomas, Eric J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2057 - 2089
• a: 10.4841 ± 0.0007 Å
• b: 13.2138 ± 0.0009 Å
• c: 33.919 ± 0.002 Å
• α: 90°
• β: 93.494 ± 0.001°
• γ: 90°
• Cell volume: 4690.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No