Information card for entry 2238000

Structure parameters

• Chemical name: Bis(2,3-dimethoxy-10-oxostrychnidinium) phthalate nonahydrate
• Formula: C54 H76 N4 O21
• Calculated formula: C54 H76 N4 O21
• SMILES: COc1c(cc2c(c1)N1C(=O)C[C@@H]3[C@H]4[C@H]5C(=CCO3)C[NH+]3[C@@H]([C@]2([C@H]14)CC3)C5)OC.[O-]C(=O)c1c(C(=O)[O-])cccc1.O.O.O.O.O.COc1c(cc2c(c1)N1C(=O)C[C@H]3OCC=C4[C@@H]5[C@H]3[C@@H]1[C@@]12[C@H]([NH+](CC1)C4)C5)OC.O.O.O.O
• Title of publication: Bis(2,3-dimethoxy-10-oxostrychnidinium) phthalate nonahydrate
• Authors of publication: Krishnan, P.; Gayathri, K.; Sivakumar, N.; Gunasekaran, B.; Anbalagan, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o870
• a: 13.939 ± 0.005 Å
• b: 12.37 ± 0.005 Å
• c: 15.321 ± 0.005 Å
• α: 90°
• β: 90.646 ± 0.005°
• γ: 90°
• Cell volume: 2641.6 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1251
• 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: Yes