Information card for entry 2008738

Structure parameters

• Chemical name: Methyl(5SR,6SR)-1,3-dichloro-8-(diethylamino)-5,6-dihydro-5-hydroxy-6- phenyl-7-nitro-5-isoquinolinecarboxylate
• Formula: C21 H21 Cl2 N3 O5
• Calculated formula: C21 H21 Cl2 N3 O5
• SMILES: Clc1nc(Cl)cc2[C@](O)([C@@H](C(N(=O)=O)=C(N(CC)CC)c12)c1ccccc1)C(=O)OC.Clc1nc(Cl)cc2[C@@](O)([C@H](C(N(=O)=O)=C(N(CC)CC)c12)c1ccccc1)C(=O)OC
• Title of publication: Methyl (5<i>SR</i>,6<i>SR</i>)-1,3-dichloro-8-diethylamino-5,6-dihydro-5-hydroxy-7-nitro-6-phenylisoquinoline-5-carboxylate
• Authors of publication: Tarun Kumar Sarkar; Sunil Kumar Ghosh; Gur Dayal Nigam; Kandasamy Chinnakali; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1138 - 1140
• a: 15.1789 ± 0.0006 Å
• b: 15.8689 ± 0.0006 Å
• c: 9.2735 ± 0.0003 Å
• α: 90°
• β: 102.396 ± 0.001°
• γ: 90°
• Cell volume: 2181.66 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No