Information card for entry 7101743

Structure parameters

• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: [C@H]1([C@H](CCCCCC1)O)OC(=O)c1ccc(cc1)N(=O)=O.[C@@H]1([C@@H](CCCCCC1)O)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Highly stereoselective chlorination of beta-substituted cyclic alcohols using PPh3-NCS: factors that control the stereoselectivity.
• Authors of publication: Jaseer, E A; Naidu, Ajay B; Kumar, Sreehari S; Rao, R Koteshwar; Thakur, Krishna G; Sekar, G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 867 - 869
• a: 7.2564 ± 0.0006 Å
• b: 7.4017 ± 0.0005 Å
• c: 15.5988 ± 0.0013 Å
• α: 88.923 ± 0.005°
• β: 85.403 ± 0.005°
• γ: 62.334 ± 0.004°
• Cell volume: 739.47 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No