Information card for entry 7150153

Structure parameters

• Formula: C10 H15 Cl N2 O3
• Calculated formula: C10 H15 Cl N2 O3
• SMILES: [Cl-].O=C(O)[C@H]1N2C(=O)[C@@H]([NH3+])C=CC[C@H]2CC1
• Title of publication: Synthesis of 5/7-, 5/8- and 5/9-bicyclic lactam templates as constraints for external beta-turns.
• Authors of publication: Duggan, Heather M. E.; Hitchcock, Peter B.; Young, Douglas W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 2287 - 2295
• a: 6.4839 ± 0.0004 Å
• b: 12.5501 ± 0.001 Å
• c: 13.7734 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1120.79 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No