Information card for entry 2009070

Structure parameters

• Chemical name: Methyl (SR)-8,10-dichloro-1,2,3,4,5,6-hexahydro-6-hydroxy-1-methyl- 1,9-phenanthroline-6-carboxylate
• Formula: C15 H16 Cl2 N2 O3
• Calculated formula: C15 H16 Cl2 N2 O3
• SMILES: Clc1nc(Cl)cc2C(O)(CC3=C(N(CCC3)C)c12)C(=O)OC
• Title of publication: Methyl (<i>SR</i>)-8,10-dichloro-1,2,3,4,5,6-hexahydro-6-hydroxy-1-methyl-1,9-phenanthroline-6-carboxylate
• Authors of publication: Sarkar, Tarun Kumar; Basak, Sankar; Ghosh, Sunil Kumar; Nigam, Gur Dayal; Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900128
• a: 9.9921 ± 0.0001 Å
• b: 13.2646 ± 0.0002 Å
• c: 12.1386 ± 0.0002 Å
• α: 90°
• β: 90.47 ± 0.001°
• γ: 90°
• Cell volume: 1608.81 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No