Information card for entry 2012228

Structure parameters

• Chemical name: Methyl (SR)-10-chloro-1,2,3,4,5,6-hexahydro-6-hydroxy-8-methoxy-1-methyl- 1,9-phenanthroline-6-carboxylate
• Formula: C16 H19 Cl N2 O4
• Calculated formula: C16 H19 Cl N2 O4
• SMILES: Clc1nc(OC)cc2c1C1=C(CCCN1C)CC2(O)C(=O)OC
• Title of publication: Methyl (<i>SR</i>)-10-chloro-1,2,3,4,5,6-hexahydro-6-hydroxy-8-methoxy-1-methyl-1,9-phenanthroline-6-carboxylate
• Authors of publication: Usman, Anwar; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Sarkar, Tarun K.; Basak, Sankar; Nigam, Gur Dayal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1116 - 1117
• a: 9.2081 ± 0.0004 Å
• b: 9.4835 ± 0.0004 Å
• c: 11.1287 ± 0.0006 Å
• α: 100.574 ± 0.001°
• β: 101.751 ± 0.001°
• γ: 111.882 ± 0.001°
• Cell volume: 846.14 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes