Information card for entry 2008694

Structure parameters

• Chemical name: Trimethyl (5SR,6SR)-1,3-dichloro-8-(diethylamino)-5,6-dihydro-5- hydroxyisoquinoline-5,6,7-tricarboxylate
• Formula: C19 H22 Cl2 N2 O7
• Calculated formula: C19 H22 Cl2 N2 O7
• SMILES: Clc1nc(Cl)cc2[C@@](O)([C@H](C(=C(N(CC)CC)c12)C(=O)OC)C(=O)OC)C(=O)OC.Clc1nc(Cl)cc2[C@](O)([C@@H](C(=C(N(CC)CC)c12)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Trimethyl (5<i>SR</i>,6<i>SR</i>)-1,3-dichloro-8-diethylamino-5,6-dihydro-5-hydroxyisoquinoline-5,6,7-tricarboxylate
• 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: 1140 - 1142
• a: 11.944 ± 0.0002 Å
• b: 16.541 ± 0.0003 Å
• c: 24.4068 ± 0.0004 Å
• α: 71.432 ± 0.001°
• β: 78.541 ± 0.001°
• γ: 74.63 ± 0.001°
• Cell volume: 4372.89 ± 0.13 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: 0.121
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No