Information card for entry 7101744

Structure parameters

• Formula: C12 H16 N2 O3
• Calculated formula: C12 H16 N2 O3
• SMILES: N(c1ccc(N(=O)=O)cc1)[C@H]1[C@@H](CCCC1)O.N(c1ccc(N(=O)=O)cc1)[C@@H]1[C@H](CCCC1)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: 18.693 ± 0.0018 Å
• b: 9.9424 ± 0.0008 Å
• c: 14.9984 ± 0.0016 Å
• α: 90°
• β: 122.342 ± 0.01°
• γ: 90°
• Cell volume: 2355.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No