Information card for entry 2202256

Structure parameters

• Common name: Mersinine A
• Chemical name: (5R,5aR,7aR,11aR,13aR)-5,5a,6,7,12,13-Hexahydro-5-hydroxy-4H,10H-1,3,- benzodioxolo[4,5-κ]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(10aH)- tricarboxylic acid trimethyl ester
• Formula: C25 H28 N2 O9
• Calculated formula: C25 H28 N2 O9
• SMILES: O(C)C(=O)N1[C@](O)(C(=O)OC)[C@H]2[C@@]3(c4c1c1OCOc1cc4)CCN1CC=C[C@]([C@@H]31)(C(=O)OC)CC2
• Title of publication: Mersinine A from <i>Kopsia fruticosa</i>
• Authors of publication: Subramaniam, G.; Kam, Toh Seok; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o555 - o557
• a: 29.005 ± 0.002 Å
• b: 8.543 ± 0.0006 Å
• c: 9.3081 ± 0.0007 Å
• α: 90°
• β: 96.163 ± 0.001°
• γ: 90°
• Cell volume: 2293.1 ± 0.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes